Molecule SMILES: CC1C2CCNC(=O)C12
Rotational constants A, B, C (GHz): 2.05194, 1.84079, 1.27573
Dipole moment mu (Debye): 3.7201
Isotropic polarizability alpha (Bohr^3): 78.87
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.0238
HOMO-LUMO gap (Hartree): 0.2575
Electronic spatial extent r2 (Bohr^2): 1076.6511
Zero-point vibrational energy (Hartree): 0.173804
Internal energy at 0 K (Hartree): -403.186347
Internal energy at 298.15 K (Hartree): -403.178153
Enthalpy at 298.15 K (Hartree): -403.177208
Free energy at 298.15 K (Hartree): -403.219004
Heat capacity at 298.15 K (cal/mol K): 32.016
Atomization energy at 0 K (kcal/mol): -1949.9842175001
Atomization energy at 298.15 K (kcal/mol): -1962.6178561971
Atomization enthalpy at 298.15 K (kcal/mol): -1973.879132711
Atomization free energy at 298.15 K (kcal/mol): -1814.228292931