Molecule SMILES: CC1NC1C1=NOC=C1
Rotational constants A, B, C (GHz): 3.76725, 1.08306, 1.03628
Dipole moment mu (Debye): 2.2615
Isotropic polarizability alpha (Bohr^3): 74.68
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): -0.0091
HOMO-LUMO gap (Hartree): 0.2443
Electronic spatial extent r2 (Bohr^2): 1204.9126
Zero-point vibrational energy (Hartree): 0.137071
Internal energy at 0 K (Hartree): -417.978599
Internal energy at 298.15 K (Hartree): -417.970714
Enthalpy at 298.15 K (Hartree): -417.96977
Free energy at 298.15 K (Hartree): -418.011648
Heat capacity at 298.15 K (cal/mol K): 29.422
Atomization energy at 0 K (kcal/mol): -1671.358926338
Atomization energy at 298.15 K (kcal/mol): -1681.520179575
Atomization enthalpy at 298.15 K (kcal/mol): -1691.003095583
Atomization free energy at 298.15 K (kcal/mol): -1555.597321036