Molecule SMILES: CC1C(=O)N(C)C1(C)C
Rotational constants A, B, C (GHz): 1.82374, 1.71395, 1.14741
Dipole moment mu (Debye): 3.7869
Isotropic polarizability alpha (Bohr^3): 83.62
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): 0.0408
HOMO-LUMO gap (Hartree): 0.2768
Electronic spatial extent r2 (Bohr^2): 1210.1139
Zero-point vibrational energy (Hartree): 0.191723
Internal energy at 0 K (Hartree): -404.391114
Internal energy at 298.15 K (Hartree): -404.380487
Enthalpy at 298.15 K (Hartree): -404.379543
Free energy at 298.15 K (Hartree): -404.426337
Heat capacity at 298.15 K (cal/mol K): 38.578
Atomization energy at 0 K (kcal/mol): -2078.134732989
Atomization energy at 298.15 K (kcal/mol): -2091.018747777
Atomization enthalpy at 298.15 K (kcal/mol): -2103.46664381
Atomization free energy at 298.15 K (kcal/mol): -1930.618034742