Molecule SMILES: N=C1OCC2CC=CC12
Rotational constants A, B, C (GHz): 3.12455, 1.59188, 1.20221
Dipole moment mu (Debye): 3.2136
Isotropic polarizability alpha (Bohr^3): 77.45
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): 0.0084
HOMO-LUMO gap (Hartree): 0.259
Electronic spatial extent r2 (Bohr^2): 1037.0927
Zero-point vibrational energy (Hartree): 0.151189
Internal energy at 0 K (Hartree): -401.984583
Internal energy at 298.15 K (Hartree): -401.977473
Enthalpy at 298.15 K (Hartree): -401.976529
Free energy at 298.15 K (Hartree): -402.016344
Heat capacity at 298.15 K (cal/mol K): 28.035
Atomization energy at 0 K (kcal/mol): -1823.718111538
Atomization energy at 298.15 K (kcal/mol): -1835.254864503
Atomization enthalpy at 298.15 K (kcal/mol): -1845.330776516
Atomization free energy at 298.15 K (kcal/mol): -1700.770900677