Molecule SMILES: C1C2CC3C4OC4C2N13
Rotational constants A, B, C (GHz): 3.61094, 1.83908, 1.70102
Dipole moment mu (Debye): 3.1765
Isotropic polarizability alpha (Bohr^3): 72.93
HOMO energy (Hartree): -0.2256
LUMO energy (Hartree): 0.0792
HOMO-LUMO gap (Hartree): 0.3048
Electronic spatial extent r2 (Bohr^2): 854.0918
Zero-point vibrational energy (Hartree): 0.151981
Internal energy at 0 K (Hartree): -401.890554
Internal energy at 298.15 K (Hartree): -401.884858
Enthalpy at 298.15 K (Hartree): -401.883913
Free energy at 298.15 K (Hartree): -401.920239
Heat capacity at 298.15 K (cal/mol K): 25.265
Atomization energy at 0 K (kcal/mol): -1764.7140677771
Atomization energy at 298.15 K (kcal/mol): -1777.1381184681
Atomization enthalpy at 298.15 K (kcal/mol): -1787.213402972
Atomization free energy at 298.15 K (kcal/mol): -1640.464148232