Molecule SMILES: OC1CC1C1CNC1=O
Rotational constants A, B, C (GHz): 3.11644, 1.09218, 0.90226
Dipole moment mu (Debye): 2.9505
Isotropic polarizability alpha (Bohr^3): 73.42
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.0421
HOMO-LUMO gap (Hartree): 0.2796
Electronic spatial extent r2 (Bohr^2): 1289.9778
Zero-point vibrational energy (Hartree): 0.147438
Internal energy at 0 K (Hartree): -439.08295
Internal energy at 298.15 K (Hartree): -439.074075
Enthalpy at 298.15 K (Hartree): -439.073131
Free energy at 298.15 K (Hartree): -439.117561
Heat capacity at 298.15 K (cal/mol K): 32.408
Atomization energy at 0 K (kcal/mol): -1748.7684365781
Atomization energy at 298.15 K (kcal/mol): -1759.197008649
Atomization enthalpy at 298.15 K (kcal/mol): -1769.272920662
Atomization free energy at 298.15 K (kcal/mol): -1627.3536026951