Molecule SMILES: CC1CC1CNC=O
Rotational constants A, B, C (GHz): 5.113, 0.92254, 0.84383
Dipole moment mu (Debye): 3.842
Isotropic polarizability alpha (Bohr^3): 74.11
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0353
HOMO-LUMO gap (Hartree): 0.2803
Electronic spatial extent r2 (Bohr^2): 1376.9535
Zero-point vibrational energy (Hartree): 0.165269
Internal energy at 0 K (Hartree): -365.078913
Internal energy at 298.15 K (Hartree): -365.069912
Enthalpy at 298.15 K (Hartree): -365.068967
Free energy at 298.15 K (Hartree): -365.113746
Heat capacity at 298.15 K (cal/mol K): 31.895
Atomization energy at 0 K (kcal/mol): -1786.4164665421
Atomization energy at 298.15 K (kcal/mol): -1797.654525223
Atomization enthalpy at 298.15 K (kcal/mol): -1808.323433241
Atomization free energy at 298.15 K (kcal/mol): -1661.1531199621