Molecule SMILES: NC1(CC2OC2C1)C#N
Rotational constants A, B, C (GHz): 2.93833, 1.33547, 1.22495
Dipole moment mu (Debye): 1.1877
Isotropic polarizability alpha (Bohr^3): 71.25
HOMO energy (Hartree): -0.2691
LUMO energy (Hartree): 0.0214
HOMO-LUMO gap (Hartree): 0.2904
Electronic spatial extent r2 (Bohr^2): 1065.9975
Zero-point vibrational energy (Hartree): 0.137203
Internal energy at 0 K (Hartree): -418.00269
Internal energy at 298.15 K (Hartree): -417.994648
Enthalpy at 298.15 K (Hartree): -417.993704
Free energy at 298.15 K (Hartree): -418.035691
Heat capacity at 298.15 K (cal/mol K): 30.684
Atomization energy at 0 K (kcal/mol): -1686.476245657
Atomization energy at 298.15 K (kcal/mol): -1696.538979981
Atomization enthalpy at 298.15 K (kcal/mol): -1706.021895989
Atomization free energy at 298.15 K (kcal/mol): -1570.684519923