Molecule SMILES: OC12C3CC3C1OC2=N
Rotational constants A, B, C (GHz): 2.61948, 1.80581, 1.48203
Dipole moment mu (Debye): 1.817
Isotropic polarizability alpha (Bohr^3): 68.93
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): 0.0101
HOMO-LUMO gap (Hartree): 0.2595
Electronic spatial extent r2 (Bohr^2): 928.7934
Zero-point vibrational energy (Hartree): 0.124236
Internal energy at 0 K (Hartree): -437.832267
Internal energy at 298.15 K (Hartree): -437.824852
Enthalpy at 298.15 K (Hartree): -437.823908
Free energy at 298.15 K (Hartree): -437.863924
Heat capacity at 298.15 K (cal/mol K): 29.218
Atomization energy at 0 K (kcal/mol): -1591.8052178451
Atomization energy at 298.15 K (kcal/mol): -1601.3728475681
Atomization enthalpy at 298.15 K (kcal/mol): -1610.262767571
Atomization free energy at 298.15 K (kcal/mol): -1481.9076841481