Molecule SMILES: CC(C)C(C)NC(N)=O
Rotational constants A, B, C (GHz): 2.53878, 0.93568, 0.88077
Dipole moment mu (Debye): 3.3733
Isotropic polarizability alpha (Bohr^3): 82.8
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0582
HOMO-LUMO gap (Hartree): 0.3011
Electronic spatial extent r2 (Bohr^2): 1505.1756
Zero-point vibrational energy (Hartree): 0.204277
Internal energy at 0 K (Hartree): -421.663073
Internal energy at 298.15 K (Hartree): -421.651785
Enthalpy at 298.15 K (Hartree): -421.650841
Free energy at 298.15 K (Hartree): -421.699744
Heat capacity at 298.15 K (cal/mol K): 41.309
Atomization energy at 0 K (kcal/mol): -2099.8446618621
Atomization energy at 298.15 K (kcal/mol): -2113.2018184361
Atomization enthalpy at 298.15 K (kcal/mol): -2126.2427104741
Atomization free energy at 298.15 K (kcal/mol): -1946.2430088421