Molecule SMILES: CCC12NC1CC2=NO
Rotational constants A, B, C (GHz): 2.285, 1.40237, 0.9666
Dipole moment mu (Debye): 2.0776
Isotropic polarizability alpha (Bohr^3): 80.31
HOMO energy (Hartree): -0.227
LUMO energy (Hartree): 0.012
HOMO-LUMO gap (Hartree): 0.239
Electronic spatial extent r2 (Bohr^2): 1253.5287
Zero-point vibrational energy (Hartree): 0.158182
Internal energy at 0 K (Hartree): -419.122515
Internal energy at 298.15 K (Hartree): -419.113423
Enthalpy at 298.15 K (Hartree): -419.112479
Free energy at 298.15 K (Hartree): -419.156439
Heat capacity at 298.15 K (cal/mol K): 34.124
Atomization energy at 0 K (kcal/mol): -1761.3248916681
Atomization energy at 298.15 K (kcal/mol): -1772.5058470301
Atomization enthalpy at 298.15 K (kcal/mol): -1783.174755048
Atomization free energy at 298.15 K (kcal/mol): -1632.741394969