Molecule SMILES: CC1=CNC(C1=O)(C)C
Rotational constants A, B, C (GHz): 2.5525, 1.46188, 1.1727
Dipole moment mu (Debye): 4.0978
Isotropic polarizability alpha (Bohr^3): 83.11
HOMO energy (Hartree): -0.2075
LUMO energy (Hartree): -0.0231
HOMO-LUMO gap (Hartree): 0.1844
Electronic spatial extent r2 (Bohr^2): 1157.3233
Zero-point vibrational energy (Hartree): 0.169739
Internal energy at 0 K (Hartree): -403.203864
Internal energy at 298.15 K (Hartree): -403.194189
Enthalpy at 298.15 K (Hartree): -403.193245
Free energy at 298.15 K (Hartree): -403.237993
Heat capacity at 298.15 K (cal/mol K): 35.986
Atomization energy at 0 K (kcal/mol): -1960.976292653
Atomization energy at 298.15 K (kcal/mol): -1972.6805905211
Atomization enthalpy at 298.15 K (kcal/mol): -1983.942494544
Atomization free energy at 298.15 K (kcal/mol): -1826.1440613321