Molecule SMILES: CC1N=C2OCC3C1C23
Rotational constants A, B, C (GHz): 3.16143, 1.66304, 1.48757
Dipole moment mu (Debye): 3.2166
Isotropic polarizability alpha (Bohr^3): 75.34
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): -0.0244
HOMO-LUMO gap (Hartree): 0.2224
Electronic spatial extent r2 (Bohr^2): 954.0682
Zero-point vibrational energy (Hartree): 0.149312
Internal energy at 0 K (Hartree): -401.892683
Internal energy at 298.15 K (Hartree): -401.885727
Enthalpy at 298.15 K (Hartree): -401.884783
Free energy at 298.15 K (Hartree): -401.923766
Heat capacity at 298.15 K (cal/mol K): 28.406
Atomization energy at 0 K (kcal/mol): -1766.050034438
Atomization energy at 298.15 K (kcal/mol): -1777.683423789
Atomization enthalpy at 298.15 K (kcal/mol): -1787.759335802
Atomization free energy at 298.15 K (kcal/mol): -1642.677372475