Molecule SMILES: C1C2C=C3COC3CN12
Rotational constants A, B, C (GHz): 3.76792, 1.47055, 1.17668
Dipole moment mu (Debye): 1.9492
Isotropic polarizability alpha (Bohr^3): 77.79
HOMO energy (Hartree): -0.2218
LUMO energy (Hartree): 0.004
HOMO-LUMO gap (Hartree): 0.2258
Electronic spatial extent r2 (Bohr^2): 1043.4562
Zero-point vibrational energy (Hartree): 0.150012
Internal energy at 0 K (Hartree): -401.891524
Internal energy at 298.15 K (Hartree): -401.884618
Enthalpy at 298.15 K (Hartree): -401.883674
Free energy at 298.15 K (Hartree): -401.922676
Heat capacity at 298.15 K (cal/mol K): 27.968
Atomization energy at 0 K (kcal/mol): -1765.3227515071
Atomization energy at 298.15 K (kcal/mol): -1776.9875163081
Atomization enthalpy at 298.15 K (kcal/mol): -1787.063428321
Atomization free energy at 298.15 K (kcal/mol): -1641.9933876651