Molecule SMILES: OC1CC1OC=N
Rotational constants A, B, C (GHz): 5.55339, 1.7911, 1.50964
Dipole moment mu (Debye): 2.6952
Isotropic polarizability alpha (Bohr^3): 55.88
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.0132
HOMO-LUMO gap (Hartree): 0.2575
Electronic spatial extent r2 (Bohr^2): 802.367
Zero-point vibrational energy (Hartree): 0.112139
Internal energy at 0 K (Hartree): -361.678341
Internal energy at 298.15 K (Hartree): -361.671016
Enthalpy at 298.15 K (Hartree): -361.670071
Free energy at 298.15 K (Hartree): -361.710355
Heat capacity at 298.15 K (cal/mol K): 25.766
Atomization energy at 0 K (kcal/mol): -1302.911369407
Atomization energy at 298.15 K (kcal/mol): -1310.757114434
Atomization enthalpy at 298.15 K (kcal/mol): -1318.461669936
Atomization free energy at 298.15 K (kcal/mol): -1211.492093233