Molecule SMILES: CC1C2CC1C1C2N1C
Rotational constants A, B, C (GHz): 3.59554, 1.26075, 1.16614
Dipole moment mu (Debye): 1.0255
Isotropic polarizability alpha (Bohr^3): 86.96
HOMO energy (Hartree): -0.2111
LUMO energy (Hartree): 0.0995
HOMO-LUMO gap (Hartree): 0.3106
Electronic spatial extent r2 (Bohr^2): 1186.643
Zero-point vibrational energy (Hartree): 0.195748
Internal energy at 0 K (Hartree): -367.156274
Internal energy at 298.15 K (Hartree): -367.148302
Enthalpy at 298.15 K (Hartree): -367.147358
Free energy at 298.15 K (Hartree): -367.188126
Heat capacity at 298.15 K (cal/mol K): 32.838
Atomization energy at 0 K (kcal/mol): -2067.4463721921
Atomization energy at 298.15 K (kcal/mol): -2081.9970508841
Atomization enthalpy at 298.15 K (kcal/mol): -2094.444946917
Atomization free energy at 298.15 K (kcal/mol): -1918.0703647781