Molecule SMILES: CCN1C(C)C1C(N)=O
Rotational constants A, B, C (GHz): 2.56761, 1.11611, 1.01866
Dipole moment mu (Debye): 2.6177
Isotropic polarizability alpha (Bohr^3): 81.56
HOMO energy (Hartree): -0.2185
LUMO energy (Hartree): 0.0169
HOMO-LUMO gap (Hartree): 0.2354
Electronic spatial extent r2 (Bohr^2): 1321.5003
Zero-point vibrational energy (Hartree): 0.180955
Internal energy at 0 K (Hartree): -420.416994
Internal energy at 298.15 K (Hartree): -420.406481
Enthalpy at 298.15 K (Hartree): -420.405537
Free energy at 298.15 K (Hartree): -420.452607
Heat capacity at 298.15 K (cal/mol K): 37.978
Atomization energy at 0 K (kcal/mol): -1945.770494565
Atomization energy at 298.15 K (kcal/mol): -1957.8368651261
Atomization enthalpy at 298.15 K (kcal/mol): -1969.691765154
Atomization free energy at 298.15 K (kcal/mol): -1804.8758987951