Molecule SMILES: CC1C2NC2(C)CC1=O
Rotational constants A, B, C (GHz): 2.82361, 1.43414, 1.08969
Dipole moment mu (Debye): 4.0273
Isotropic polarizability alpha (Bohr^3): 79.1
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): -0.0107
HOMO-LUMO gap (Hartree): 0.2259
Electronic spatial extent r2 (Bohr^2): 1166.3475
Zero-point vibrational energy (Hartree): 0.170704
Internal energy at 0 K (Hartree): -403.170097
Internal energy at 298.15 K (Hartree): -403.161366
Enthalpy at 298.15 K (Hartree): -403.160422
Free energy at 298.15 K (Hartree): -403.203161
Heat capacity at 298.15 K (cal/mol K): 33.752
Atomization energy at 0 K (kcal/mol): -1939.78719625
Atomization energy at 298.15 K (kcal/mol): -1952.083862614
Atomization enthalpy at 298.15 K (kcal/mol): -1963.345766637
Atomization free energy at 298.15 K (kcal/mol): -1804.2866678441