Molecule SMILES: N=C1CNC2CC2O1
Rotational constants A, B, C (GHz): 4.14082, 1.97045, 1.47443
Dipole moment mu (Debye): 3.4313
Isotropic polarizability alpha (Bohr^3): 66.25
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): 0.0307
HOMO-LUMO gap (Hartree): 0.2578
Electronic spatial extent r2 (Bohr^2): 843.9987
Zero-point vibrational energy (Hartree): 0.132955
Internal energy at 0 K (Hartree): -379.902732
Internal energy at 298.15 K (Hartree): -379.896109
Enthalpy at 298.15 K (Hartree): -379.895165
Free energy at 298.15 K (Hartree): -379.933487
Heat capacity at 298.15 K (cal/mol K): 26.094
Atomization energy at 0 K (kcal/mol): -1527.599751983
Atomization energy at 298.15 K (kcal/mol): -1537.663741325
Atomization enthalpy at 298.15 K (kcal/mol): -1546.554288837
Atomization free energy at 298.15 K (kcal/mol): -1419.52575944