Molecule SMILES: CC1C2C3CC(C3C)N12
Rotational constants A, B, C (GHz): 2.72898, 1.60177, 1.27888
Dipole moment mu (Debye): 1.5184
Isotropic polarizability alpha (Bohr^3): 85.66
HOMO energy (Hartree): -0.2136
LUMO energy (Hartree): 0.0883
HOMO-LUMO gap (Hartree): 0.3019
Electronic spatial extent r2 (Bohr^2): 1098.7981
Zero-point vibrational energy (Hartree): 0.196318
Internal energy at 0 K (Hartree): -367.146273
Internal energy at 298.15 K (Hartree): -367.138217
Enthalpy at 298.15 K (Hartree): -367.137273
Free energy at 298.15 K (Hartree): -367.178404
Heat capacity at 298.15 K (cal/mol K): 32.791
Atomization energy at 0 K (kcal/mol): -2061.1706546831
Atomization energy at 298.15 K (kcal/mol): -2075.6686226191
Atomization enthalpy at 298.15 K (kcal/mol): -2088.116518652
Atomization free energy at 298.15 K (kcal/mol): -1911.9697222801