Molecule SMILES: C1C2CC3COC=NC123
Rotational constants A, B, C (GHz): 3.20101, 1.74662, 1.27031
Dipole moment mu (Debye): 1.9115
Isotropic polarizability alpha (Bohr^3): 77.43
HOMO energy (Hartree): -0.2247
LUMO energy (Hartree): 0.015
HOMO-LUMO gap (Hartree): 0.2396
Electronic spatial extent r2 (Bohr^2): 984.8019
Zero-point vibrational energy (Hartree): 0.15081
Internal energy at 0 K (Hartree): -401.93209
Internal energy at 298.15 K (Hartree): -401.925301
Enthalpy at 298.15 K (Hartree): -401.924357
Free energy at 298.15 K (Hartree): -401.963061
Heat capacity at 298.15 K (cal/mol K): 27.778
Atomization energy at 0 K (kcal/mol): -1790.7782816011
Atomization energy at 298.15 K (kcal/mol): -1802.5164649551
Atomization enthalpy at 298.15 K (kcal/mol): -1812.592376968
Atomization free energy at 298.15 K (kcal/mol): -1667.33533863