Molecule SMILES: CC1NC1CNC(C)=O
Rotational constants A, B, C (GHz): 4.31372, 0.69833, 0.65365
Dipole moment mu (Debye): 3.2544
Isotropic polarizability alpha (Bohr^3): 81.95
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0401
HOMO-LUMO gap (Hartree): 0.2783
Electronic spatial extent r2 (Bohr^2): 1783.7543
Zero-point vibrational energy (Hartree): 0.181681
Internal energy at 0 K (Hartree): -420.422229
Internal energy at 298.15 K (Hartree): -420.411691
Enthalpy at 298.15 K (Hartree): -420.410746
Free energy at 298.15 K (Hartree): -420.460122
Heat capacity at 298.15 K (cal/mol K): 36.803
Atomization energy at 0 K (kcal/mol): -1949.05550418
Atomization energy at 298.15 K (kcal/mol): -1961.1061870161
Atomization enthalpy at 298.15 K (kcal/mol): -1972.960459535
Atomization free energy at 298.15 K (kcal/mol): -1809.59162893