Molecule SMILES: CCC12C3C4CN1C2C34
Rotational constants A, B, C (GHz): 3.70924, 1.41558, 1.31328
Dipole moment mu (Debye): 1.4358
Isotropic polarizability alpha (Bohr^3): 81.06
HOMO energy (Hartree): -0.2198
LUMO energy (Hartree): 0.0822
HOMO-LUMO gap (Hartree): 0.302
Electronic spatial extent r2 (Bohr^2): 1063.005
Zero-point vibrational energy (Hartree): 0.172553
Internal energy at 0 K (Hartree): -365.964064
Internal energy at 298.15 K (Hartree): -365.956614
Enthalpy at 298.15 K (Hartree): -365.95567
Free energy at 298.15 K (Hartree): -365.995949
Heat capacity at 298.15 K (cal/mol K): 30.184
Atomization energy at 0 K (kcal/mol): -1947.1754872161
Atomization energy at 298.15 K (kcal/mol): -1960.2766201181
Atomization enthalpy at 298.15 K (kcal/mol): -1971.538524141
Atomization free energy at 298.15 K (kcal/mol): -1811.1911493711