Molecule SMILES: CC1=CC2NC2C1=NO
Rotational constants A, B, C (GHz): 2.83243, 1.50359, 1.05933
Dipole moment mu (Debye): 1.4562
Isotropic polarizability alpha (Bohr^3): 80.25
HOMO energy (Hartree): -0.2228
LUMO energy (Hartree): -0.0335
HOMO-LUMO gap (Hartree): 0.1893
Electronic spatial extent r2 (Bohr^2): 1118.2093
Zero-point vibrational energy (Hartree): 0.136438
Internal energy at 0 K (Hartree): -417.950477
Internal energy at 298.15 K (Hartree): -417.94245
Enthalpy at 298.15 K (Hartree): -417.941506
Free energy at 298.15 K (Hartree): -417.982774
Heat capacity at 298.15 K (cal/mol K): 31.192
Atomization energy at 0 K (kcal/mol): -1653.71211824
Atomization energy at 298.15 K (kcal/mol): -1663.7842651991
Atomization enthalpy at 298.15 K (kcal/mol): -1673.267181207
Atomization free energy at 298.15 K (kcal/mol): -1537.4786261701