Molecule SMILES: CC1C2C3C4C1CC4N23
Rotational constants A, B, C (GHz): 2.95205, 1.94827, 1.56235
Dipole moment mu (Debye): 1.8067
Isotropic polarizability alpha (Bohr^3): 80.41
HOMO energy (Hartree): -0.2186
LUMO energy (Hartree): 0.0771
HOMO-LUMO gap (Hartree): 0.2957
Electronic spatial extent r2 (Bohr^2): 931.7485
Zero-point vibrational energy (Hartree): 0.173933
Internal energy at 0 K (Hartree): -365.961894
Internal energy at 298.15 K (Hartree): -365.955162
Enthalpy at 298.15 K (Hartree): -365.954218
Free energy at 298.15 K (Hartree): -365.99257
Heat capacity at 298.15 K (cal/mol K): 28.652
Atomization energy at 0 K (kcal/mol): -1945.813792686
Atomization energy at 298.15 K (kcal/mol): -1959.3654770501
Atomization enthalpy at 298.15 K (kcal/mol): -1970.627381073
Atomization free energy at 298.15 K (kcal/mol): -1809.0707964601