Molecule SMILES: N=C1OC2CC2C=C1
Rotational constants A, B, C (GHz): 4.14401, 2.0643, 1.54826
Dipole moment mu (Debye): 4.1297
Isotropic polarizability alpha (Bohr^3): 69.65
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): -0.0358
HOMO-LUMO gap (Hartree): 0.2005
Electronic spatial extent r2 (Bohr^2): 810.9622
Zero-point vibrational energy (Hartree): 0.121075
Internal energy at 0 K (Hartree): -362.662501
Internal energy at 298.15 K (Hartree): -362.656176
Enthalpy at 298.15 K (Hartree): -362.655232
Free energy at 298.15 K (Hartree): -362.693013
Heat capacity at 298.15 K (cal/mol K): 24.926
Atomization energy at 0 K (kcal/mol): -1525.799428662
Atomization energy at 298.15 K (kcal/mol): -1535.162490451
Atomization enthalpy at 298.15 K (kcal/mol): -1543.460041958
Atomization free energy at 298.15 K (kcal/mol): -1424.566539237