Molecule SMILES: CC12OC=NC11CC2C1
Rotational constants A, B, C (GHz): 2.64288, 2.11975, 1.6609
Dipole moment mu (Debye): 1.758
Isotropic polarizability alpha (Bohr^3): 74.92
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): 0.0065
HOMO-LUMO gap (Hartree): 0.2569
Electronic spatial extent r2 (Bohr^2): 884.4978
Zero-point vibrational energy (Hartree): 0.149171
Internal energy at 0 K (Hartree): -401.876345
Internal energy at 298.15 K (Hartree): -401.869515
Enthalpy at 298.15 K (Hartree): -401.868571
Free energy at 298.15 K (Hartree): -401.906995
Heat capacity at 298.15 K (cal/mol K): 28.652
Atomization energy at 0 K (kcal/mol): -1755.797792396
Atomization energy at 298.15 K (kcal/mol): -1767.510247881
Atomization enthalpy at 298.15 K (kcal/mol): -1777.586159894
Atomization free energy at 298.15 K (kcal/mol): -1632.153419036