Molecule SMILES: O=C1C2OC2C1N1CC1
Rotational constants A, B, C (GHz): 2.97868, 1.41352, 1.07078
Dipole moment mu (Debye): 3.2691
Isotropic polarizability alpha (Bohr^3): 70.09
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): -0.0336
HOMO-LUMO gap (Hartree): 0.2062
Electronic spatial extent r2 (Bohr^2): 1106.8121
Zero-point vibrational energy (Hartree): 0.122959
Internal energy at 0 K (Hartree): -437.808689
Internal energy at 298.15 K (Hartree): -437.800947
Enthalpy at 298.15 K (Hartree): -437.800003
Free energy at 298.15 K (Hartree): -437.84175
Heat capacity at 298.15 K (cal/mol K): 28.614
Atomization energy at 0 K (kcal/mol): -1577.0098106431
Atomization energy at 298.15 K (kcal/mol): -1586.372244923
Atomization enthalpy at 298.15 K (kcal/mol): -1595.262164926
Atomization free energy at 298.15 K (kcal/mol): -1467.993299582