Molecule SMILES: CN1C2CC(=O)CC12C
Rotational constants A, B, C (GHz): 2.48042, 1.46453, 1.2573
Dipole moment mu (Debye): 1.7442
Isotropic polarizability alpha (Bohr^3): 79.0
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): -0.0204
HOMO-LUMO gap (Hartree): 0.2111
Electronic spatial extent r2 (Bohr^2): 1110.7556
Zero-point vibrational energy (Hartree): 0.169743
Internal energy at 0 K (Hartree): -403.15784
Internal energy at 298.15 K (Hartree): -403.14898
Enthalpy at 298.15 K (Hartree): -403.148036
Free energy at 298.15 K (Hartree): -403.19104
Heat capacity at 298.15 K (cal/mol K): 33.973
Atomization energy at 0 K (kcal/mol): -1932.095818437
Atomization energy at 298.15 K (kcal/mol): -1944.31153614
Atomization enthalpy at 298.15 K (kcal/mol): -1955.573440163
Atomization free energy at 298.15 K (kcal/mol): -1796.680631255