Molecule SMILES: N=C1OC2C3CC2(C3)O1
Rotational constants A, B, C (GHz): 4.3534, 1.47257, 1.35202
Dipole moment mu (Debye): 4.1467
Isotropic polarizability alpha (Bohr^3): 70.2
HOMO energy (Hartree): -0.2587
LUMO energy (Hartree): 0.0413
HOMO-LUMO gap (Hartree): 0.3
Electronic spatial extent r2 (Bohr^2): 952.834
Zero-point vibrational energy (Hartree): 0.1264
Internal energy at 0 K (Hartree): -437.818105
Internal energy at 298.15 K (Hartree): -437.811846
Enthalpy at 298.15 K (Hartree): -437.810901
Free energy at 298.15 K (Hartree): -437.848623
Heat capacity at 298.15 K (cal/mol K): 26.128
Atomization energy at 0 K (kcal/mol): -1582.918435387
Atomization energy at 298.15 K (kcal/mol): -1593.211465514
Atomization enthalpy at 298.15 K (kcal/mol): -1602.100758008
Atomization free energy at 298.15 K (kcal/mol): -1472.306168939