Molecule SMILES: N=C1OC2C3CC=C1C23
Rotational constants A, B, C (GHz): 3.48425, 1.77098, 1.4163
Dipole moment mu (Debye): 3.2611
Isotropic polarizability alpha (Bohr^3): 75.74
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): -0.0383
HOMO-LUMO gap (Hartree): 0.2013
Electronic spatial extent r2 (Bohr^2): 911.9079
Zero-point vibrational energy (Hartree): 0.126777
Internal energy at 0 K (Hartree): -400.698199
Internal energy at 298.15 K (Hartree): -400.691879
Enthalpy at 298.15 K (Hartree): -400.690935
Free energy at 298.15 K (Hartree): -400.728701
Heat capacity at 298.15 K (cal/mol K): 26.094
Atomization energy at 0 K (kcal/mol): -1644.352193996
Atomization energy at 298.15 K (kcal/mol): -1654.607573583
Atomization enthalpy at 298.15 K (kcal/mol): -1663.497493586
Atomization free energy at 298.15 K (kcal/mol): -1533.985911076