Molecule SMILES: O=CCC12C3CN1CC23
Rotational constants A, B, C (GHz): 3.85224, 1.11183, 1.05933
Dipole moment mu (Debye): 2.8471
Isotropic polarizability alpha (Bohr^3): 76.07
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): -0.0235
HOMO-LUMO gap (Hartree): 0.2092
Electronic spatial extent r2 (Bohr^2): 1180.3566
Zero-point vibrational energy (Hartree): 0.14764
Internal energy at 0 K (Hartree): -401.877692
Internal energy at 298.15 K (Hartree): -401.869864
Enthalpy at 298.15 K (Hartree): -401.86892
Free energy at 298.15 K (Hartree): -401.911056
Heat capacity at 298.15 K (cal/mol K): 29.373
Atomization energy at 0 K (kcal/mol): -1756.6430470191
Atomization energy at 298.15 K (kcal/mol): -1767.729248522
Atomization enthalpy at 298.15 K (kcal/mol): -1777.805160535
Atomization free energy at 298.15 K (kcal/mol): -1634.701733085