Molecule SMILES: CC(C)(O)C1CC2NC12
Rotational constants A, B, C (GHz): 2.87456, 1.32778, 1.20887
Dipole moment mu (Debye): 3.4282
Isotropic polarizability alpha (Bohr^3): 81.38
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): 0.0693
HOMO-LUMO gap (Hartree): 0.301
Electronic spatial extent r2 (Bohr^2): 1159.0467
Zero-point vibrational energy (Hartree): 0.193585
Internal energy at 0 K (Hartree): -404.31144
Internal energy at 298.15 K (Hartree): -404.30236
Enthalpy at 298.15 K (Hartree): -404.301416
Free energy at 298.15 K (Hartree): -404.344598
Heat capacity at 298.15 K (cal/mol K): 36.178
Atomization energy at 0 K (kcal/mol): -2028.1385809231
Atomization energy at 298.15 K (kcal/mol): -2041.9933521341
Atomization enthalpy at 298.15 K (kcal/mol): -2054.441248167
Atomization free energy at 298.15 K (kcal/mol): -1879.326076591