Molecule SMILES: CC12OCC1COC2=N
Rotational constants A, B, C (GHz): 2.23084, 1.96751, 1.40635
Dipole moment mu (Debye): 3.9087
Isotropic polarizability alpha (Bohr^3): 72.47
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): 0.0107
HOMO-LUMO gap (Hartree): 0.2632
Electronic spatial extent r2 (Bohr^2): 986.7217
Zero-point vibrational energy (Hartree): 0.14854
Internal energy at 0 K (Hartree): -439.088273
Internal energy at 298.15 K (Hartree): -439.080307
Enthalpy at 298.15 K (Hartree): -439.079363
Free energy at 298.15 K (Hartree): -439.120816
Heat capacity at 298.15 K (cal/mol K): 30.246
Atomization energy at 0 K (kcal/mol): -1752.1086669851
Atomization energy at 298.15 K (kcal/mol): -1763.1076447371
Atomization enthalpy at 298.15 K (kcal/mol): -1773.18355675
Atomization free energy at 298.15 K (kcal/mol): -1629.3961444901