Molecule SMILES: CC1NC1C1=CN=CO1
Rotational constants A, B, C (GHz): 3.88049, 1.14331, 1.01826
Dipole moment mu (Debye): 2.6651
Isotropic polarizability alpha (Bohr^3): 76.11
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): 0.0007
HOMO-LUMO gap (Hartree): 0.2298
Electronic spatial extent r2 (Bohr^2): 1192.0134
Zero-point vibrational energy (Hartree): 0.13766
Internal energy at 0 K (Hartree): -418.012823
Internal energy at 298.15 K (Hartree): -418.004962
Enthalpy at 298.15 K (Hartree): -418.004018
Free energy at 298.15 K (Hartree): -418.045905
Heat capacity at 298.15 K (cal/mol K): 29.146
Atomization energy at 0 K (kcal/mol): -1692.8347943541
Atomization energy at 298.15 K (kcal/mol): -1703.011107807
Atomization enthalpy at 298.15 K (kcal/mol): -1712.494023815
Atomization free energy at 298.15 K (kcal/mol): -1577.093896849