Molecule SMILES: C1NC11CC2OCC2=C1
Rotational constants A, B, C (GHz): 4.60092, 1.18551, 1.05691
Dipole moment mu (Debye): 2.2003
Isotropic polarizability alpha (Bohr^3): 80.16
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): -0.0076
HOMO-LUMO gap (Hartree): 0.2186
Electronic spatial extent r2 (Bohr^2): 1147.3283
Zero-point vibrational energy (Hartree): 0.149282
Internal energy at 0 K (Hartree): -401.88269
Internal energy at 298.15 K (Hartree): -401.875424
Enthalpy at 298.15 K (Hartree): -401.87448
Free energy at 298.15 K (Hartree): -401.91437
Heat capacity at 298.15 K (cal/mol K): 29.01
Atomization energy at 0 K (kcal/mol): -1759.779337001
Atomization energy at 298.15 K (kcal/mol): -1771.2181985621
Atomization enthalpy at 298.15 K (kcal/mol): -1781.294110575
Atomization free energy at 298.15 K (kcal/mol): -1636.781297911