Molecule SMILES: CC12C3CN1C1C3C21O
Rotational constants A, B, C (GHz): 2.69259, 1.98517, 1.51269
Dipole moment mu (Debye): 2.6549
Isotropic polarizability alpha (Bohr^3): 74.44
HOMO energy (Hartree): -0.2124
LUMO energy (Hartree): 0.0666
HOMO-LUMO gap (Hartree): 0.2789
Electronic spatial extent r2 (Bohr^2): 925.1733
Zero-point vibrational energy (Hartree): 0.147826
Internal energy at 0 K (Hartree): -401.853818
Internal energy at 298.15 K (Hartree): -401.846466
Enthalpy at 298.15 K (Hartree): -401.845522
Free energy at 298.15 K (Hartree): -401.885015
Heat capacity at 298.15 K (cal/mol K): 30.123
Atomization energy at 0 K (kcal/mol): -1741.661897153
Atomization energy at 298.15 K (kcal/mol): -1753.0467929401
Atomization enthalpy at 298.15 K (kcal/mol): -1763.122704953
Atomization free energy at 298.15 K (kcal/mol): -1618.360771216