Molecule SMILES: CCC1N2CC3C2C13O
Rotational constants A, B, C (GHz): 2.70697, 1.46983, 1.14624
Dipole moment mu (Debye): 2.1706
Isotropic polarizability alpha (Bohr^3): 77.95
HOMO energy (Hartree): -0.2162
LUMO energy (Hartree): 0.0695
HOMO-LUMO gap (Hartree): 0.2857
Electronic spatial extent r2 (Bohr^2): 1139.3361
Zero-point vibrational energy (Hartree): 0.170946
Internal energy at 0 K (Hartree): -403.066043
Internal energy at 298.15 K (Hartree): -403.057684
Enthalpy at 298.15 K (Hartree): -403.05674
Free energy at 298.15 K (Hartree): -403.098839
Heat capacity at 298.15 K (cal/mol K): 32.847
Atomization energy at 0 K (kcal/mol): -1874.492374764
Atomization energy at 298.15 K (kcal/mol): -1887.0224744761
Atomization enthalpy at 298.15 K (kcal/mol): -1898.284378499
Atomization free energy at 298.15 K (kcal/mol): -1738.823673946