Molecule SMILES: CC1C(=N)OCOC1=N
Rotational constants A, B, C (GHz): 2.3979, 1.68575, 1.16116
Dipole moment mu (Debye): 2.5435
Isotropic polarizability alpha (Bohr^3): 71.14
HOMO energy (Hartree): -0.2768
LUMO energy (Hartree): -0.0055
HOMO-LUMO gap (Hartree): 0.2713
Electronic spatial extent r2 (Bohr^2): 1066.5247
Zero-point vibrational energy (Hartree): 0.137013
Internal energy at 0 K (Hartree): -455.164869
Internal energy at 298.15 K (Hartree): -455.15651
Enthalpy at 298.15 K (Hartree): -455.155566
Free energy at 298.15 K (Hartree): -455.198786
Heat capacity at 298.15 K (cal/mol K): 30.589
Atomization energy at 0 K (kcal/mol): -1651.5691750051
Atomization energy at 298.15 K (kcal/mol): -1661.432361467
Atomization enthalpy at 298.15 K (kcal/mol): -1670.9152774751
Atomization free energy at 298.15 K (kcal/mol): -1536.096223843