Molecule SMILES: COc1cn2c(n1)CC2
Rotational constants A, B, C (GHz): 5.34327, 1.09615, 0.92928
Dipole moment mu (Debye): 2.6858
Isotropic polarizability alpha (Bohr^3): 77.67
HOMO energy (Hartree): -0.1885
LUMO energy (Hartree): 0.034
HOMO-LUMO gap (Hartree): 0.2226
Electronic spatial extent r2 (Bohr^2): 1246.3624
Zero-point vibrational energy (Hartree): 0.137451
Internal energy at 0 K (Hartree): -418.000312
Internal energy at 298.15 K (Hartree): -417.992281
Enthalpy at 298.15 K (Hartree): -417.991337
Free energy at 298.15 K (Hartree): -418.033477
Heat capacity at 298.15 K (cal/mol K): 29.183
Atomization energy at 0 K (kcal/mol): -1684.984029255
Atomization energy at 298.15 K (kcal/mol): -1695.053666178
Atomization enthalpy at 298.15 K (kcal/mol): -1704.536582186
Atomization free energy at 298.15 K (kcal/mol): -1569.295214997