Molecule SMILES: CC12C3C4C1C(O)C2N34
Rotational constants A, B, C (GHz): 2.70275, 1.98393, 1.50439
Dipole moment mu (Debye): 0.9159
Isotropic polarizability alpha (Bohr^3): 73.9
HOMO energy (Hartree): -0.2238
LUMO energy (Hartree): 0.0628
HOMO-LUMO gap (Hartree): 0.2865
Electronic spatial extent r2 (Bohr^2): 921.5384
Zero-point vibrational energy (Hartree): 0.148215
Internal energy at 0 K (Hartree): -401.85717
Internal energy at 298.15 K (Hartree): -401.84995
Enthalpy at 298.15 K (Hartree): -401.849006
Free energy at 298.15 K (Hartree): -401.888281
Heat capacity at 298.15 K (cal/mol K): 29.538
Atomization energy at 0 K (kcal/mol): -1743.7653073211
Atomization energy at 298.15 K (kcal/mol): -1755.2330342961
Atomization enthalpy at 298.15 K (kcal/mol): -1765.308946309
Atomization free energy at 298.15 K (kcal/mol): -1620.4102156101