Molecule SMILES: CC12NC1CCC2=NO
Rotational constants A, B, C (GHz): 2.53709, 1.50228, 1.06573
Dipole moment mu (Debye): 1.7222
Isotropic polarizability alpha (Bohr^3): 79.32
HOMO energy (Hartree): -0.2287
LUMO energy (Hartree): 0.0128
HOMO-LUMO gap (Hartree): 0.2415
Electronic spatial extent r2 (Bohr^2): 1155.9015
Zero-point vibrational energy (Hartree): 0.159802
Internal energy at 0 K (Hartree): -419.163993
Internal energy at 298.15 K (Hartree): -419.155467
Enthalpy at 298.15 K (Hartree): -419.154523
Free energy at 298.15 K (Hartree): -419.196786
Heat capacity at 298.15 K (cal/mol K): 33.127
Atomization energy at 0 K (kcal/mol): -1787.3527099701
Atomization energy at 298.15 K (kcal/mol): -1798.8888354261
Atomization enthalpy at 298.15 K (kcal/mol): -1809.557743444
Atomization free energy at 298.15 K (kcal/mol): -1658.059500592