Molecule SMILES: COCC1(C)CC(=O)N1
Rotational constants A, B, C (GHz): 3.06739, 0.97016, 0.85995
Dipole moment mu (Debye): 4.2131
Isotropic polarizability alpha (Bohr^3): 77.04
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): 0.0376
HOMO-LUMO gap (Hartree): 0.2823
Electronic spatial extent r2 (Bohr^2): 1420.227
Zero-point vibrational energy (Hartree): 0.168996
Internal energy at 0 K (Hartree): -440.303366
Internal energy at 298.15 K (Hartree): -440.293541
Enthalpy at 298.15 K (Hartree): -440.292596
Free energy at 298.15 K (Hartree): -440.338536
Heat capacity at 298.15 K (cal/mol K): 35.69
Atomization energy at 0 K (kcal/mol): -1886.7388404081
Atomization energy at 298.15 K (kcal/mol): -1898.3483844171
Atomization enthalpy at 298.15 K (kcal/mol): -1909.609660931
Atomization free energy at 298.15 K (kcal/mol): -1752.3038222841