Molecule SMILES: O=CN1C2C3COC2C13
Rotational constants A, B, C (GHz): 5.12486, 1.17837, 1.12482
Dipole moment mu (Debye): 3.0545
Isotropic polarizability alpha (Bohr^3): 70.05
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0118
HOMO-LUMO gap (Hartree): 0.2503
Electronic spatial extent r2 (Bohr^2): 1071.6392
Zero-point vibrational energy (Hartree): 0.125481
Internal energy at 0 K (Hartree): -437.832863
Internal energy at 298.15 K (Hartree): -437.82612
Enthalpy at 298.15 K (Hartree): -437.825176
Free energy at 298.15 K (Hartree): -437.864259
Heat capacity at 298.15 K (cal/mol K): 26.297
Atomization energy at 0 K (kcal/mol): -1592.179213209
Atomization energy at 298.15 K (kcal/mol): -1602.1685289801
Atomization enthalpy at 298.15 K (kcal/mol): -1611.058448983
Atomization free energy at 298.15 K (kcal/mol): -1482.117899663