Molecule SMILES: CCC1CCN1C(N)=O
Rotational constants A, B, C (GHz): 2.10025, 1.47728, 0.93487
Dipole moment mu (Debye): 3.9255
Isotropic polarizability alpha (Bohr^3): 80.4
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): 0.0561
HOMO-LUMO gap (Hartree): 0.2879
Electronic spatial extent r2 (Bohr^2): 1300.4577
Zero-point vibrational energy (Hartree): 0.182572
Internal energy at 0 K (Hartree): -420.442473
Internal energy at 298.15 K (Hartree): -420.432502
Enthalpy at 298.15 K (Hartree): -420.431558
Free energy at 298.15 K (Hartree): -420.477793
Heat capacity at 298.15 K (cal/mol K): 36.208
Atomization energy at 0 K (kcal/mol): -1961.7587963761
Atomization energy at 298.15 K (kcal/mol): -1974.1652768151
Atomization enthalpy at 298.15 K (kcal/mol): -1986.020176843
Atomization free energy at 298.15 K (kcal/mol): -1820.6803404691