Molecule SMILES: CCC12CC3C=CC1N23
Rotational constants A, B, C (GHz): 4.06067, 1.32068, 1.17305
Dipole moment mu (Debye): 1.6553
Isotropic polarizability alpha (Bohr^3): 82.65
HOMO energy (Hartree): -0.2081
LUMO energy (Hartree): 0.0054
HOMO-LUMO gap (Hartree): 0.2135
Electronic spatial extent r2 (Bohr^2): 1119.0071
Zero-point vibrational energy (Hartree): 0.172594
Internal energy at 0 K (Hartree): -365.979872
Internal energy at 298.15 K (Hartree): -365.972163
Enthalpy at 298.15 K (Hartree): -365.971219
Free energy at 298.15 K (Hartree): -366.012043
Heat capacity at 298.15 K (cal/mol K): 30.903
Atomization energy at 0 K (kcal/mol): -1957.0951494881
Atomization energy at 298.15 K (kcal/mol): -1970.0337575591
Atomization enthalpy at 298.15 K (kcal/mol): -1981.295661582
Atomization free energy at 298.15 K (kcal/mol): -1821.2902792171