Molecule SMILES: N=C1OC2CC2CC=C1
Rotational constants A, B, C (GHz): 2.79721, 1.65393, 1.12863
Dipole moment mu (Debye): 3.7172
Isotropic polarizability alpha (Bohr^3): 80.35
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): -0.0374
HOMO-LUMO gap (Hartree): 0.2129
Electronic spatial extent r2 (Bohr^2): 1075.5306
Zero-point vibrational energy (Hartree): 0.149798
Internal energy at 0 K (Hartree): -401.941533
Internal energy at 298.15 K (Hartree): -401.934088
Enthalpy at 298.15 K (Hartree): -401.933144
Free energy at 298.15 K (Hartree): -401.973517
Heat capacity at 298.15 K (cal/mol K): 29.595
Atomization energy at 0 K (kcal/mol): -1796.703849088
Atomization energy at 298.15 K (kcal/mol): -1808.030386538
Atomization enthalpy at 298.15 K (kcal/mol): -1818.106298551
Atomization free energy at 298.15 K (kcal/mol): -1673.896572734