Molecule SMILES: CC1(O)C2NC1C2C=O
Rotational constants A, B, C (GHz): 2.91308, 1.4853, 1.17002
Dipole moment mu (Debye): 1.7481
Isotropic polarizability alpha (Bohr^3): 73.36
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): -0.0079
HOMO-LUMO gap (Hartree): 0.2199
Electronic spatial extent r2 (Bohr^2): 1073.9098
Zero-point vibrational energy (Hartree): 0.145964
Internal energy at 0 K (Hartree): -439.014584
Internal energy at 298.15 K (Hartree): -439.006152
Enthalpy at 298.15 K (Hartree): -439.005207
Free energy at 298.15 K (Hartree): -439.047375
Heat capacity at 298.15 K (cal/mol K): 32.448
Atomization energy at 0 K (kcal/mol): -1705.8681562841
Atomization energy at 298.15 K (kcal/mol): -1716.5747148421
Atomization enthalpy at 298.15 K (kcal/mol): -1726.649999346
Atomization free energy at 298.15 K (kcal/mol): -1583.311256021