Molecule SMILES: CC1C2NC1C2=NO
Rotational constants A, B, C (GHz): 5.4415, 1.3026, 1.26087
Dipole moment mu (Debye): 0.3516
Isotropic polarizability alpha (Bohr^3): 70.3
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): 0.0224
HOMO-LUMO gap (Hartree): 0.2533
Electronic spatial extent r2 (Bohr^2): 1002.9025
Zero-point vibrational energy (Hartree): 0.130468
Internal energy at 0 K (Hartree): -379.795581
Internal energy at 298.15 K (Hartree): -379.788129
Enthalpy at 298.15 K (Hartree): -379.787185
Free energy at 298.15 K (Hartree): -379.8271
Heat capacity at 298.15 K (cal/mol K): 28.317
Atomization energy at 0 K (kcal/mol): -1460.3615351241
Atomization energy at 298.15 K (kcal/mol): -1469.9053195051
Atomization enthalpy at 298.15 K (kcal/mol): -1478.795867017
Atomization free energy at 298.15 K (kcal/mol): -1352.766959457