Molecule SMILES: CC1CC(=N)N1C=O
Rotational constants A, B, C (GHz): 2.91508, 1.94598, 1.2535
Dipole moment mu (Debye): 4.8314
Isotropic polarizability alpha (Bohr^3): 68.51
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): -0.0251
HOMO-LUMO gap (Hartree): 0.23
Electronic spatial extent r2 (Bohr^2): 958.1244
Zero-point vibrational energy (Hartree): 0.130469
Internal energy at 0 K (Hartree): -379.949738
Internal energy at 298.15 K (Hartree): -379.941847
Enthalpy at 298.15 K (Hartree): -379.940903
Free energy at 298.15 K (Hartree): -379.982198
Heat capacity at 298.15 K (cal/mol K): 28.389
Atomization energy at 0 K (kcal/mol): -1557.0964400371
Atomization energy at 298.15 K (kcal/mol): -1566.364747967
Atomization enthalpy at 298.15 K (kcal/mol): -1575.255295479
Atomization free energy at 298.15 K (kcal/mol): -1450.092350339