Molecule SMILES: CCC1C2N3CC3C12O
Rotational constants A, B, C (GHz): 2.45285, 1.37427, 1.06257
Dipole moment mu (Debye): 2.8203
Isotropic polarizability alpha (Bohr^3): 78.98
HOMO energy (Hartree): -0.2179
LUMO energy (Hartree): 0.0649
HOMO-LUMO gap (Hartree): 0.2828
Electronic spatial extent r2 (Bohr^2): 1216.1022
Zero-point vibrational energy (Hartree): 0.169895
Internal energy at 0 K (Hartree): -403.044288
Internal energy at 298.15 K (Hartree): -403.035506
Enthalpy at 298.15 K (Hartree): -403.034562
Free energy at 298.15 K (Hartree): -403.07766
Heat capacity at 298.15 K (cal/mol K): 34.072
Atomization energy at 0 K (kcal/mol): -1860.840916469
Atomization energy at 298.15 K (kcal/mol): -1873.1055798741
Atomization enthalpy at 298.15 K (kcal/mol): -1884.367483897
Atomization free energy at 298.15 K (kcal/mol): -1725.533660835