Molecule SMILES: O=CN1C2C3CC3C12
Rotational constants A, B, C (GHz): 6.09559, 1.43726, 1.41076
Dipole moment mu (Debye): 3.6984
Isotropic polarizability alpha (Bohr^3): 67.08
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): 0.004
HOMO-LUMO gap (Hartree): 0.2349
Electronic spatial extent r2 (Bohr^2): 896.4234
Zero-point vibrational energy (Hartree): 0.118677
Internal energy at 0 K (Hartree): -362.590111
Internal energy at 298.15 K (Hartree): -362.583573
Enthalpy at 298.15 K (Hartree): -362.582629
Free energy at 298.15 K (Hartree): -362.620883
Heat capacity at 298.15 K (cal/mol K): 25.246
Atomization energy at 0 K (kcal/mol): -1480.374052152
Atomization energy at 298.15 K (kcal/mol): -1489.603454524
Atomization enthalpy at 298.15 K (kcal/mol): -1497.901006031
Atomization free energy at 298.15 K (kcal/mol): -1379.304315067