Molecule SMILES: CCC1C2C3N2CC13C
Rotational constants A, B, C (GHz): 2.58336, 1.40818, 1.14573
Dipole moment mu (Debye): 1.9351
Isotropic polarizability alpha (Bohr^3): 85.11
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): 0.082
HOMO-LUMO gap (Hartree): 0.3124
Electronic spatial extent r2 (Bohr^2): 1200.122
Zero-point vibrational energy (Hartree): 0.194279
Internal energy at 0 K (Hartree): -367.154888
Internal energy at 298.15 K (Hartree): -367.14615
Enthalpy at 298.15 K (Hartree): -367.145205
Free energy at 298.15 K (Hartree): -367.188138
Heat capacity at 298.15 K (cal/mol K): 34.135
Atomization energy at 0 K (kcal/mol): -2066.5766447181
Atomization energy at 298.15 K (kcal/mol): -2080.646651516
Atomization enthalpy at 298.15 K (kcal/mol): -2093.09392004
Atomization free energy at 298.15 K (kcal/mol): -1918.077894886