Molecule SMILES: CC1C2CN1C(C)C2=O
Rotational constants A, B, C (GHz): 2.55483, 1.52069, 1.275
Dipole moment mu (Debye): 2.0596
Isotropic polarizability alpha (Bohr^3): 78.84
HOMO energy (Hartree): -0.2143
LUMO energy (Hartree): -0.0099
HOMO-LUMO gap (Hartree): 0.2044
Electronic spatial extent r2 (Bohr^2): 1096.543
Zero-point vibrational energy (Hartree): 0.171673
Internal energy at 0 K (Hartree): -403.134996
Internal energy at 298.15 K (Hartree): -403.126662
Enthalpy at 298.15 K (Hartree): -403.125718
Free energy at 298.15 K (Hartree): -403.167527
Heat capacity at 298.15 K (cal/mol K): 32.499
Atomization energy at 0 K (kcal/mol): -1917.761002841
Atomization energy at 298.15 K (kcal/mol): -1930.3067902781
Atomization enthalpy at 298.15 K (kcal/mol): -1941.568694301
Atomization free energy at 298.15 K (kcal/mol): -1781.926012138