Molecule SMILES: CC(O)C1(C)NC1C
Rotational constants A, B, C (GHz): 2.64289, 1.59997, 1.40328
Dipole moment mu (Debye): 2.0452
Isotropic polarizability alpha (Bohr^3): 74.72
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.0679
HOMO-LUMO gap (Hartree): 0.3057
Electronic spatial extent r2 (Bohr^2): 1048.6074
Zero-point vibrational energy (Hartree): 0.18642
Internal energy at 0 K (Hartree): -366.245532
Internal energy at 298.15 K (Hartree): -366.235616
Enthalpy at 298.15 K (Hartree): -366.234672
Free energy at 298.15 K (Hartree): -366.279934
Heat capacity at 298.15 K (cal/mol K): 36.416
Atomization energy at 0 K (kcal/mol): -1890.6287686991
Atomization energy at 298.15 K (kcal/mol): -1903.069762133
Atomization enthalpy at 298.15 K (kcal/mol): -1914.92528967
Atomization free energy at 298.15 K (kcal/mol): -1751.724003968