Molecule SMILES: CC1CC11NC(C)C1=O
Rotational constants A, B, C (GHz): 2.59537, 1.25937, 1.04501
Dipole moment mu (Debye): 2.4612
Isotropic polarizability alpha (Bohr^3): 81.98
HOMO energy (Hartree): -0.2287
LUMO energy (Hartree): -0.0204
HOMO-LUMO gap (Hartree): 0.2083
Electronic spatial extent r2 (Bohr^2): 1255.6877
Zero-point vibrational energy (Hartree): 0.169312
Internal energy at 0 K (Hartree): -403.139384
Internal energy at 298.15 K (Hartree): -403.129895
Enthalpy at 298.15 K (Hartree): -403.128951
Free energy at 298.15 K (Hartree): -403.17388
Heat capacity at 298.15 K (cal/mol K): 34.991
Atomization energy at 0 K (kcal/mol): -1920.514512333
Atomization energy at 298.15 K (kcal/mol): -1932.335526875
Atomization enthalpy at 298.15 K (kcal/mol): -1943.597430898
Atomization free energy at 298.15 K (kcal/mol): -1785.912576815