Molecule SMILES: CC12CC(C1)C(=O)CN2
Rotational constants A, B, C (GHz): 3.3591, 1.40256, 1.1911
Dipole moment mu (Debye): 2.9038
Isotropic polarizability alpha (Bohr^3): 78.59
HOMO energy (Hartree): -0.2159
LUMO energy (Hartree): -0.0083
HOMO-LUMO gap (Hartree): 0.2075
Electronic spatial extent r2 (Bohr^2): 1093.0348
Zero-point vibrational energy (Hartree): 0.172231
Internal energy at 0 K (Hartree): -403.158883
Internal energy at 298.15 K (Hartree): -403.150747
Enthalpy at 298.15 K (Hartree): -403.149803
Free energy at 298.15 K (Hartree): -403.191504
Heat capacity at 298.15 K (cal/mol K): 32.281
Atomization energy at 0 K (kcal/mol): -1932.7503103241
Atomization energy at 298.15 K (kcal/mol): -1945.4203445431
Atomization enthalpy at 298.15 K (kcal/mol): -1956.682248566
Atomization free energy at 298.15 K (kcal/mol): -1796.9717954311