Molecule SMILES: N=C1CC2(CC2)CO1
Rotational constants A, B, C (GHz): 4.70383, 1.55722, 1.34929
Dipole moment mu (Debye): 3.1789
Isotropic polarizability alpha (Bohr^3): 69.71
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): 0.0316
HOMO-LUMO gap (Hartree): 0.2858
Electronic spatial extent r2 (Bohr^2): 938.1699
Zero-point vibrational energy (Hartree): 0.143801
Internal energy at 0 K (Hartree): -363.871628
Internal energy at 298.15 K (Hartree): -363.864604
Enthalpy at 298.15 K (Hartree): -363.86366
Free energy at 298.15 K (Hartree): -363.902946
Heat capacity at 298.15 K (cal/mol K): 27.208
Atomization energy at 0 K (kcal/mol): -1656.685883391
Atomization energy at 298.15 K (kcal/mol): -1667.387421877
Atomization enthalpy at 298.15 K (kcal/mol): -1676.870965394
Atomization free energy at 298.15 K (kcal/mol): -1542.587804448