Molecule SMILES: CN1C2CC2(C)C1=O
Rotational constants A, B, C (GHz): 3.33399, 1.98025, 1.45246
Dipole moment mu (Debye): 3.4597
Isotropic polarizability alpha (Bohr^3): 69.76
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): 0.0164
HOMO-LUMO gap (Hartree): 0.2468
Electronic spatial extent r2 (Bohr^2): 906.1174
Zero-point vibrational energy (Hartree): 0.141456
Internal energy at 0 K (Hartree): -363.861611
Internal energy at 298.15 K (Hartree): -363.853504
Enthalpy at 298.15 K (Hartree): -363.85256
Free energy at 298.15 K (Hartree): -363.893882
Heat capacity at 298.15 K (cal/mol K): 29.505
Atomization energy at 0 K (kcal/mol): -1650.400125738
Atomization energy at 298.15 K (kcal/mol): -1660.422071977
Atomization enthalpy at 298.15 K (kcal/mol): -1669.905615494
Atomization free energy at 298.15 K (kcal/mol): -1536.900062872