Molecule SMILES: N=C1CC2(CC2)O1
Rotational constants A, B, C (GHz): 7.80016, 1.90068, 1.76453
Dipole moment mu (Debye): 2.6952
Isotropic polarizability alpha (Bohr^3): 59.69
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): 0.0278
HOMO-LUMO gap (Hartree): 0.2777
Electronic spatial extent r2 (Bohr^2): 728.0368
Zero-point vibrational energy (Hartree): 0.113588
Internal energy at 0 K (Hartree): -324.558989
Internal energy at 298.15 K (Hartree): -324.552833
Enthalpy at 298.15 K (Hartree): -324.551889
Free energy at 298.15 K (Hartree): -324.588867
Heat capacity at 298.15 K (cal/mol K): 23.568
Atomization energy at 0 K (kcal/mol): -1364.692768002
Atomization energy at 298.15 K (kcal/mol): -1373.272698559
Atomization enthalpy at 298.15 K (kcal/mol): -1380.97788157
Atomization free energy at 298.15 K (kcal/mol): -1272.189156276