Molecule SMILES: C1C2CC1OC=NC2
Rotational constants A, B, C (GHz): 3.04499, 2.71077, 1.87469
Dipole moment mu (Debye): 2.2282
Isotropic polarizability alpha (Bohr^3): 68.14
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.034
HOMO-LUMO gap (Hartree): 0.2748
Electronic spatial extent r2 (Bohr^2): 757.7207
Zero-point vibrational energy (Hartree): 0.145351
Internal energy at 0 K (Hartree): -363.860219
Internal energy at 298.15 K (Hartree): -363.854006
Enthalpy at 298.15 K (Hartree): -363.853061
Free energy at 298.15 K (Hartree): -363.890251
Heat capacity at 298.15 K (cal/mol K): 25.13
Atomization energy at 0 K (kcal/mol): -1649.52663321
Atomization energy at 298.15 K (kcal/mol): -1660.7370814951
Atomization enthalpy at 298.15 K (kcal/mol): -1670.219997503
Atomization free energy at 298.15 K (kcal/mol): -1534.621577693