Molecule SMILES: CC12C3CN1CC23
Rotational constants A, B, C (GHz): 4.48841, 2.98136, 2.72533
Dipole moment mu (Debye): 1.6226
Isotropic polarizability alpha (Bohr^3): 63.98
HOMO energy (Hartree): -0.2202
LUMO energy (Hartree): 0.0946
HOMO-LUMO gap (Hartree): 0.3148
Electronic spatial extent r2 (Bohr^2): 610.194
Zero-point vibrational energy (Hartree): 0.138282
Internal energy at 0 K (Hartree): -288.567911
Internal energy at 298.15 K (Hartree): -288.562018
Enthalpy at 298.15 K (Hartree): -288.561073
Free energy at 298.15 K (Hartree): -288.597172
Heat capacity at 298.15 K (cal/mol K): 23.36
Atomization energy at 0 K (kcal/mol): -1506.624636149
Atomization energy at 298.15 K (kcal/mol): -1517.1473345701
Atomization enthalpy at 298.15 K (kcal/mol): -1526.037882082
Atomization free energy at 298.15 K (kcal/mol): -1400.6189132701