Molecule SMILES: CNC1=NC(C)CC1=O
Rotational constants A, B, C (GHz): 2.31297, 1.38278, 0.91578
Dipole moment mu (Debye): 0.6827
Isotropic polarizability alpha (Bohr^3): 80.61
HOMO energy (Hartree): -0.2255
LUMO energy (Hartree): -0.0496
HOMO-LUMO gap (Hartree): 0.1759
Electronic spatial extent r2 (Bohr^2): 1303.4025
Zero-point vibrational energy (Hartree): 0.158951
Internal energy at 0 K (Hartree): -419.255758
Internal energy at 298.15 K (Hartree): -419.246162
Enthalpy at 298.15 K (Hartree): -419.245218
Free energy at 298.15 K (Hartree): -419.29104
Heat capacity at 298.15 K (cal/mol K): 34.133
Atomization energy at 0 K (kcal/mol): -1844.936073355
Atomization energy at 298.15 K (kcal/mol): -1855.8007641811
Atomization enthalpy at 298.15 K (kcal/mol): -1866.469672199
Atomization free energy at 298.15 K (kcal/mol): -1717.204733878