Molecule SMILES: CC1C2C3C(C)C1CN23
Rotational constants A, B, C (GHz): 2.19987, 1.95003, 1.48271
Dipole moment mu (Debye): 1.743
Isotropic polarizability alpha (Bohr^3): 83.69
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): 0.083
HOMO-LUMO gap (Hartree): 0.3135
Electronic spatial extent r2 (Bohr^2): 1028.4516
Zero-point vibrational energy (Hartree): 0.197179
Internal energy at 0 K (Hartree): -367.211913
Internal energy at 298.15 K (Hartree): -367.203984
Enthalpy at 298.15 K (Hartree): -367.20304
Free energy at 298.15 K (Hartree): -367.244015
Heat capacity at 298.15 K (cal/mol K): 32.055
Atomization energy at 0 K (kcal/mol): -2102.360345443
Atomization energy at 298.15 K (kcal/mol): -2116.9380070221
Atomization enthalpy at 298.15 K (kcal/mol): -2129.385903055
Atomization free energy at 298.15 K (kcal/mol): -1953.1412152791