Molecule SMILES: C1C2C3COC=NC1C23
Rotational constants A, B, C (GHz): 2.82434, 1.95858, 1.44069
Dipole moment mu (Debye): 2.2841
Isotropic polarizability alpha (Bohr^3): 74.92
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): 0.0188
HOMO-LUMO gap (Hartree): 0.2505
Electronic spatial extent r2 (Bohr^2): 926.1004
Zero-point vibrational energy (Hartree): 0.151503
Internal energy at 0 K (Hartree): -401.917617
Internal energy at 298.15 K (Hartree): -401.911005
Enthalpy at 298.15 K (Hartree): -401.910061
Free energy at 298.15 K (Hartree): -401.948356
Heat capacity at 298.15 K (cal/mol K): 27.272
Atomization energy at 0 K (kcal/mol): -1781.6963438441
Atomization energy at 298.15 K (kcal/mol): -1793.545596291
Atomization enthalpy at 298.15 K (kcal/mol): -1803.621508304
Atomization free energy at 298.15 K (kcal/mol): -1658.107818785