Molecule SMILES: CC(C)(C)NC(=O)C=O
Rotational constants A, B, C (GHz): 2.60999, 1.0764, 0.91704
Dipole moment mu (Debye): 2.3358
Isotropic polarizability alpha (Bohr^3): 77.27
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): -0.0743
HOMO-LUMO gap (Hartree): 0.1726
Electronic spatial extent r2 (Bohr^2): 1362.4412
Zero-point vibrational energy (Hartree): 0.167764
Internal energy at 0 K (Hartree): -440.336481
Internal energy at 298.15 K (Hartree): -440.326122
Enthalpy at 298.15 K (Hartree): -440.325178
Free energy at 298.15 K (Hartree): -440.371717
Heat capacity at 298.15 K (cal/mol K): 37.815
Atomization energy at 0 K (kcal/mol): -1907.518800943
Atomization energy at 298.15 K (kcal/mol): -1918.7932551461
Atomization enthalpy at 298.15 K (kcal/mol): -1930.055159169
Atomization free energy at 298.15 K (kcal/mol): -1773.125198413