Molecule SMILES: CN1C2C3C4C2C1C34O
Rotational constants A, B, C (GHz): 2.71991, 1.98555, 1.52787
Dipole moment mu (Debye): 1.2061
Isotropic polarizability alpha (Bohr^3): 74.11
HOMO energy (Hartree): -0.2151
LUMO energy (Hartree): 0.0606
HOMO-LUMO gap (Hartree): 0.2757
Electronic spatial extent r2 (Bohr^2): 915.2567
Zero-point vibrational energy (Hartree): 0.147747
Internal energy at 0 K (Hartree): -401.849584
Internal energy at 298.15 K (Hartree): -401.842366
Enthalpy at 298.15 K (Hartree): -401.841422
Free energy at 298.15 K (Hartree): -401.880711
Heat capacity at 298.15 K (cal/mol K): 29.677
Atomization energy at 0 K (kcal/mol): -1739.005024047
Atomization energy at 298.15 K (kcal/mol): -1750.4740060401
Atomization enthalpy at 298.15 K (kcal/mol): -1760.549918053
Atomization free energy at 298.15 K (kcal/mol): -1615.6599724801