Molecule SMILES: CC1OCOC1=N
Rotational constants A, B, C (GHz): 3.57382, 3.26867, 1.96367
Dipole moment mu (Debye): 1.7241
Isotropic polarizability alpha (Bohr^3): 54.25
HOMO energy (Hartree): -0.2689
LUMO energy (Hartree): 0.0189
HOMO-LUMO gap (Hartree): 0.2878
Electronic spatial extent r2 (Bohr^2): 662.3345
Zero-point vibrational energy (Hartree): 0.114285
Internal energy at 0 K (Hartree): -361.729115
Internal energy at 298.15 K (Hartree): -361.722539
Enthalpy at 298.15 K (Hartree): -361.721595
Free energy at 298.15 K (Hartree): -361.759768
Heat capacity at 298.15 K (cal/mol K): 23.502
Atomization energy at 0 K (kcal/mol): -1334.772511373
Atomization energy at 298.15 K (kcal/mol): -1343.088260641
Atomization enthalpy at 298.15 K (kcal/mol): -1350.793443652
Atomization free energy at 298.15 K (kcal/mol): -1242.49919545