Molecule SMILES: CC12C3C4C(N14)C23O
Rotational constants A, B, C (GHz): 2.96801, 2.78709, 1.89638
Dipole moment mu (Debye): 2.4806
Isotropic polarizability alpha (Bohr^3): 64.02
HOMO energy (Hartree): -0.2051
LUMO energy (Hartree): 0.062
HOMO-LUMO gap (Hartree): 0.2671
Electronic spatial extent r2 (Bohr^2): 741.0112
Zero-point vibrational energy (Hartree): 0.117655
Internal energy at 0 K (Hartree): -362.535612
Internal energy at 298.15 K (Hartree): -362.528842
Enthalpy at 298.15 K (Hartree): -362.527898
Free energy at 298.15 K (Hartree): -362.56607
Heat capacity at 298.15 K (cal/mol K): 26.641
Atomization energy at 0 K (kcal/mol): -1446.1754391611
Atomization energy at 298.15 K (kcal/mol): -1455.2592594451
Atomization enthalpy at 298.15 K (kcal/mol): -1463.556810952
Atomization free energy at 298.15 K (kcal/mol): -1344.9086642501