Molecule SMILES: CC1CC(O)COC=N1
Rotational constants A, B, C (GHz): 2.19055, 1.49555, 0.93602
Dipole moment mu (Debye): 1.9415
Isotropic polarizability alpha (Bohr^3): 76.85
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0126
HOMO-LUMO gap (Hartree): 0.2575
Electronic spatial extent r2 (Bohr^2): 1256.9734
Zero-point vibrational energy (Hartree): 0.171219
Internal energy at 0 K (Hartree): -440.288771
Internal energy at 298.15 K (Hartree): -440.279753
Enthalpy at 298.15 K (Hartree): -440.278809
Free energy at 298.15 K (Hartree): -440.322787
Heat capacity at 298.15 K (cal/mol K): 33.957
Atomization energy at 0 K (kcal/mol): -1877.5803465531
Atomization energy at 298.15 K (kcal/mol): -1889.6962903251
Atomization enthalpy at 298.15 K (kcal/mol): -1900.9581943481
Atomization free energy at 298.15 K (kcal/mol): -1742.421183043