Molecule SMILES: NC1=CNC(=C1)C1CO1
Rotational constants A, B, C (GHz): 5.58055, 0.93235, 0.84407
Dipole moment mu (Debye): 0.4156
Isotropic polarizability alpha (Bohr^3): 78.33
HOMO energy (Hartree): -0.1761
LUMO energy (Hartree): 0.0332
HOMO-LUMO gap (Hartree): 0.2093
Electronic spatial extent r2 (Bohr^2): 1345.6402
Zero-point vibrational energy (Hartree): 0.137455
Internal energy at 0 K (Hartree): -418.0119
Internal energy at 298.15 K (Hartree): -418.003605
Enthalpy at 298.15 K (Hartree): -418.002661
Free energy at 298.15 K (Hartree): -418.044935
Heat capacity at 298.15 K (cal/mol K): 31.391
Atomization energy at 0 K (kcal/mol): -1692.255603547
Atomization energy at 298.15 K (kcal/mol): -1702.159578094
Atomization enthalpy at 298.15 K (kcal/mol): -1711.642494102
Atomization free energy at 298.15 K (kcal/mol): -1576.485213119