Molecule SMILES: O=CC1C2NC1C1OC21
Rotational constants A, B, C (GHz): 3.63979, 1.31644, 1.1883
Dipole moment mu (Debye): 4.2835
Isotropic polarizability alpha (Bohr^3): 68.02
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): -0.0236
HOMO-LUMO gap (Hartree): 0.2155
Electronic spatial extent r2 (Bohr^2): 1037.3697
Zero-point vibrational energy (Hartree): 0.12547
Internal energy at 0 K (Hartree): -437.816915
Internal energy at 298.15 K (Hartree): -437.810077
Enthalpy at 298.15 K (Hartree): -437.809133
Free energy at 298.15 K (Hartree): -437.848608
Heat capacity at 298.15 K (cal/mol K): 26.792
Atomization energy at 0 K (kcal/mol): -1582.171699677
Atomization energy at 298.15 K (kcal/mol): -1592.101402093
Atomization enthalpy at 298.15 K (kcal/mol): -1600.991322096
Atomization free energy at 298.15 K (kcal/mol): -1472.2967563041