Molecule SMILES: N=C1OC=CN1C1CC1
Rotational constants A, B, C (GHz): 3.25412, 1.34287, 1.02921
Dipole moment mu (Debye): 3.1072
Isotropic polarizability alpha (Bohr^3): 76.15
HOMO energy (Hartree): -0.1862
LUMO energy (Hartree): 0.0263
HOMO-LUMO gap (Hartree): 0.2125
Electronic spatial extent r2 (Bohr^2): 1150.2954
Zero-point vibrational energy (Hartree): 0.136787
Internal energy at 0 K (Hartree): -418.006745
Internal energy at 298.15 K (Hartree): -417.998833
Enthalpy at 298.15 K (Hartree): -417.997888
Free energy at 298.15 K (Hartree): -418.040385
Heat capacity at 298.15 K (cal/mol K): 30.049
Atomization energy at 0 K (kcal/mol): -1689.020794652
Atomization energy at 298.15 K (kcal/mol): -1699.165105146
Atomization enthalpy at 298.15 K (kcal/mol): -1708.647393645
Atomization free energy at 298.15 K (kcal/mol): -1573.630047169