Molecule SMILES: CCN1CC1CNC=O
Rotational constants A, B, C (GHz): 2.30704, 1.119, 0.83157
Dipole moment mu (Debye): 3.0146
Isotropic polarizability alpha (Bohr^3): 80.67
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): 0.0282
HOMO-LUMO gap (Hartree): 0.2557
Electronic spatial extent r2 (Bohr^2): 1434.3669
Zero-point vibrational energy (Hartree): 0.181837
Internal energy at 0 K (Hartree): -420.401001
Internal energy at 298.15 K (Hartree): -420.390917
Enthalpy at 298.15 K (Hartree): -420.389973
Free energy at 298.15 K (Hartree): -420.437476
Heat capacity at 298.15 K (cal/mol K): 35.814
Atomization energy at 0 K (kcal/mol): -1935.734743128
Atomization energy at 298.15 K (kcal/mol): -1948.0703150501
Atomization enthalpy at 298.15 K (kcal/mol): -1959.925215078
Atomization free energy at 298.15 K (kcal/mol): -1795.381060116