Molecule SMILES: CC1C2NC2(C)C1C=O
Rotational constants A, B, C (GHz): 2.06728, 1.58812, 1.06954
Dipole moment mu (Debye): 4.0536
Isotropic polarizability alpha (Bohr^3): 79.95
HOMO energy (Hartree): -0.223
LUMO energy (Hartree): -0.0192
HOMO-LUMO gap (Hartree): 0.2038
Electronic spatial extent r2 (Bohr^2): 1194.0075
Zero-point vibrational energy (Hartree): 0.169449
Internal energy at 0 K (Hartree): -403.120411
Internal energy at 298.15 K (Hartree): -403.111129
Enthalpy at 298.15 K (Hartree): -403.110185
Free energy at 298.15 K (Hartree): -403.154623
Heat capacity at 298.15 K (cal/mol K): 34.539
Atomization energy at 0 K (kcal/mol): -1908.608784076
Atomization energy at 298.15 K (kcal/mol): -1920.5596929811
Atomization enthalpy at 298.15 K (kcal/mol): -1931.821597004
Atomization free energy at 298.15 K (kcal/mol): -1773.8286360021