Molecule SMILES: CC(C)C1NC1C(N)=O
Rotational constants A, B, C (GHz): 2.66859, 1.06659, 0.94937
Dipole moment mu (Debye): 4.4896
Isotropic polarizability alpha (Bohr^3): 80.32
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.022
HOMO-LUMO gap (Hartree): 0.2631
Electronic spatial extent r2 (Bohr^2): 1367.0575
Zero-point vibrational energy (Hartree): 0.181095
Internal energy at 0 K (Hartree): -420.422708
Internal energy at 298.15 K (Hartree): -420.412105
Enthalpy at 298.15 K (Hartree): -420.41116
Free energy at 298.15 K (Hartree): -420.459145
Heat capacity at 298.15 K (cal/mol K): 38.013
Atomization energy at 0 K (kcal/mol): -1949.3560809911
Atomization energy at 298.15 K (kcal/mol): -1961.3659757421
Atomization enthalpy at 298.15 K (kcal/mol): -1973.220248261
Atomization free energy at 298.15 K (kcal/mol): -1808.978552637