Molecule SMILES: CCC1C2NC1C2=NO
Rotational constants A, B, C (GHz): 3.76844, 0.93161, 0.85601
Dipole moment mu (Debye): 0.3578
Isotropic polarizability alpha (Bohr^3): 81.48
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): 0.0227
HOMO-LUMO gap (Hartree): 0.2534
Electronic spatial extent r2 (Bohr^2): 1412.8908
Zero-point vibrational energy (Hartree): 0.15896
Internal energy at 0 K (Hartree): -419.083568
Internal energy at 298.15 K (Hartree): -419.074762
Enthalpy at 298.15 K (Hartree): -419.073818
Free energy at 298.15 K (Hartree): -419.117274
Heat capacity at 298.15 K (cal/mol K): 33.161
Atomization energy at 0 K (kcal/mol): -1736.8852986451
Atomization energy at 298.15 K (kcal/mol): -1748.2457215811
Atomization enthalpy at 298.15 K (kcal/mol): -1758.9146295991
Atomization free energy at 298.15 K (kcal/mol): -1608.1650049841