Molecule SMILES: CC1C2C3N2CC13C
Rotational constants A, B, C (GHz): 2.64884, 2.57278, 1.82103
Dipole moment mu (Debye): 1.9533
Isotropic polarizability alpha (Bohr^3): 74.04
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): 0.0806
HOMO-LUMO gap (Hartree): 0.3116
Electronic spatial extent r2 (Bohr^2): 835.0913
Zero-point vibrational energy (Hartree): 0.165715
Internal energy at 0 K (Hartree): -327.867142
Internal energy at 298.15 K (Hartree): -327.859731
Enthalpy at 298.15 K (Hartree): -327.858787
Free energy at 298.15 K (Hartree): -327.898234
Heat capacity at 298.15 K (cal/mol K): 29.323
Atomization energy at 0 K (kcal/mol): -1790.204110866
Atomization energy at 298.15 K (kcal/mol): -1802.4405363661
Atomization enthalpy at 298.15 K (kcal/mol): -1813.110071893
Atomization free energy at 298.15 K (kcal/mol): -1662.8492767891