Molecule SMILES: CC1(C)N2C(=O)CC12C
Rotational constants A, B, C (GHz): 2.31463, 1.59781, 1.21882
Dipole moment mu (Debye): 4.1944
Isotropic polarizability alpha (Bohr^3): 80.04
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): -0.004
HOMO-LUMO gap (Hartree): 0.2349
Electronic spatial extent r2 (Bohr^2): 1119.8626
Zero-point vibrational energy (Hartree): 0.168462
Internal energy at 0 K (Hartree): -403.148547
Internal energy at 298.15 K (Hartree): -403.139151
Enthalpy at 298.15 K (Hartree): -403.138207
Free energy at 298.15 K (Hartree): -403.182004
Heat capacity at 298.15 K (cal/mol K): 35.782
Atomization energy at 0 K (kcal/mol): -1926.2643773
Atomization energy at 298.15 K (kcal/mol): -1938.1437501791
Atomization enthalpy at 298.15 K (kcal/mol): -1949.405654202
Atomization free energy at 298.15 K (kcal/mol): -1791.010459931