Molecule SMILES: C1CC2CC1OC=N2
Rotational constants A, B, C (GHz): 3.13979, 2.67505, 2.15068
Dipole moment mu (Debye): 2.1721
Isotropic polarizability alpha (Bohr^3): 66.45
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): 0.0259
HOMO-LUMO gap (Hartree): 0.2695
Electronic spatial extent r2 (Bohr^2): 721.9737
Zero-point vibrational energy (Hartree): 0.146774
Internal energy at 0 K (Hartree): -363.892222
Internal energy at 298.15 K (Hartree): -363.886319
Enthalpy at 298.15 K (Hartree): -363.885375
Free energy at 298.15 K (Hartree): -363.922011
Heat capacity at 298.15 K (cal/mol K): 24.169
Atomization energy at 0 K (kcal/mol): -1669.6088037371
Atomization energy at 298.15 K (kcal/mol): -1681.0137798121
Atomization enthalpy at 298.15 K (kcal/mol): -1690.497323329
Atomization free energy at 298.15 K (kcal/mol): -1554.5512635331