Molecule SMILES: OC1C2CC1NC(=O)C2
Rotational constants A, B, C (GHz): 3.58113, 1.274, 1.18791
Dipole moment mu (Debye): 3.5637
Isotropic polarizability alpha (Bohr^3): 71.56
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.0274
HOMO-LUMO gap (Hartree): 0.2647
Electronic spatial extent r2 (Bohr^2): 1075.9448
Zero-point vibrational energy (Hartree): 0.149701
Internal energy at 0 K (Hartree): -439.11013
Internal energy at 298.15 K (Hartree): -439.102485
Enthalpy at 298.15 K (Hartree): -439.101541
Free energy at 298.15 K (Hartree): -439.142101
Heat capacity at 298.15 K (cal/mol K): 30.547
Atomization energy at 0 K (kcal/mol): -1765.8241311981
Atomization energy at 298.15 K (kcal/mol): -1777.024539339
Atomization enthalpy at 298.15 K (kcal/mol): -1787.100451352
Atomization free energy at 298.15 K (kcal/mol): -1642.7526735551