Molecule SMILES: CCN1CC1CC(N)=O
Rotational constants A, B, C (GHz): 2.86458, 0.93202, 0.81625
Dipole moment mu (Debye): 2.802
Isotropic polarizability alpha (Bohr^3): 79.88
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.0333
HOMO-LUMO gap (Hartree): 0.2682
Electronic spatial extent r2 (Bohr^2): 1489.133
Zero-point vibrational energy (Hartree): 0.18151
Internal energy at 0 K (Hartree): -420.412998
Internal energy at 298.15 K (Hartree): -420.40279
Enthalpy at 298.15 K (Hartree): -420.401846
Free energy at 298.15 K (Hartree): -420.449151
Heat capacity at 298.15 K (cal/mol K): 37.039
Atomization energy at 0 K (kcal/mol): -1943.2629686011
Atomization energy at 298.15 K (kcal/mol): -1955.520729407
Atomization enthalpy at 298.15 K (kcal/mol): -1967.375629435
Atomization free energy at 298.15 K (kcal/mol): -1802.707227691