Molecule SMILES: CC(C)C1NC1CO
Rotational constants A, B, C (GHz): 3.68509, 1.13068, 0.99949
Dipole moment mu (Debye): 2.1737
Isotropic polarizability alpha (Bohr^3): 75.01
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): 0.0723
HOMO-LUMO gap (Hartree): 0.3189
Electronic spatial extent r2 (Bohr^2): 1259.1067
Zero-point vibrational energy (Hartree): 0.188005
Internal energy at 0 K (Hartree): -366.23928
Internal energy at 298.15 K (Hartree): -366.229763
Enthalpy at 298.15 K (Hartree): -366.228819
Free energy at 298.15 K (Hartree): -366.273878
Heat capacity at 298.15 K (cal/mol K): 34.722
Atomization energy at 0 K (kcal/mol): -1886.705582431
Atomization energy at 298.15 K (kcal/mol): -1899.396951956
Atomization enthalpy at 298.15 K (kcal/mol): -1911.252479493
Atomization free energy at 298.15 K (kcal/mol): -1747.9238094641