Molecule SMILES: CCC1NC11CNC1=O
Rotational constants A, B, C (GHz): 3.56773, 0.98225, 0.87129
Dipole moment mu (Debye): 2.7485
Isotropic polarizability alpha (Bohr^3): 78.15
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): 0.0226
HOMO-LUMO gap (Hartree): 0.2707
Electronic spatial extent r2 (Bohr^2): 1385.4536
Zero-point vibrational energy (Hartree): 0.159226
Internal energy at 0 K (Hartree): -419.207411
Internal energy at 298.15 K (Hartree): -419.198149
Enthalpy at 298.15 K (Hartree): -419.197205
Free energy at 298.15 K (Hartree): -419.242098
Heat capacity at 298.15 K (cal/mol K): 33.376
Atomization energy at 0 K (kcal/mol): -1814.597895732
Atomization energy at 298.15 K (kcal/mol): -1825.6721745641
Atomization enthalpy at 298.15 K (kcal/mol): -1836.341082582
Atomization free energy at 298.15 K (kcal/mol): -1686.4931884