Molecule SMILES: CC1C2C3N2C1C3=NO
Rotational constants A, B, C (GHz): 2.75545, 1.54222, 1.20442
Dipole moment mu (Debye): 1.6696
Isotropic polarizability alpha (Bohr^3): 75.71
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): 0.0076
HOMO-LUMO gap (Hartree): 0.2382
Electronic spatial extent r2 (Bohr^2): 1054.6061
Zero-point vibrational energy (Hartree): 0.135969
Internal energy at 0 K (Hartree): -417.902355
Internal energy at 298.15 K (Hartree): -417.89453
Enthalpy at 298.15 K (Hartree): -417.893586
Free energy at 298.15 K (Hartree): -417.934596
Heat capacity at 298.15 K (cal/mol K): 30.229
Atomization energy at 0 K (kcal/mol): -1623.5151301421
Atomization energy at 298.15 K (kcal/mol): -1633.714033919
Atomization enthalpy at 298.15 K (kcal/mol): -1643.1969499271
Atomization free energy at 298.15 K (kcal/mol): -1507.2464975681