Molecule SMILES: CC(C)CNC(=O)C
Rotational constants A, B, C (GHz): 4.28311, 0.97721, 0.95796
Dipole moment mu (Debye): 3.4701
Isotropic polarizability alpha (Bohr^3): 76.42
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0379
HOMO-LUMO gap (Hartree): 0.2784
Electronic spatial extent r2 (Bohr^2): 1352.4416
Zero-point vibrational energy (Hartree): 0.186559
Internal energy at 0 K (Hartree): -366.312903
Internal energy at 298.15 K (Hartree): -366.302493
Enthalpy at 298.15 K (Hartree): -366.301549
Free energy at 298.15 K (Hartree): -366.349822
Heat capacity at 298.15 K (cal/mol K): 36.151
Atomization energy at 0 K (kcal/mol): -1932.904677538
Atomization energy at 298.15 K (kcal/mol): -1945.0356815261
Atomization enthalpy at 298.15 K (kcal/mol): -1956.891209063
Atomization free energy at 298.15 K (kcal/mol): -1795.5793529601