Molecule SMILES: N#CC1CCC2CC2O1
Rotational constants A, B, C (GHz): 3.67425, 1.19736, 0.99748
Dipole moment mu (Debye): 4.9434
Isotropic polarizability alpha (Bohr^3): 76.03
HOMO energy (Hartree): -0.2638
LUMO energy (Hartree): 0.0185
HOMO-LUMO gap (Hartree): 0.2822
Electronic spatial extent r2 (Bohr^2): 1183.7591
Zero-point vibrational energy (Hartree): 0.149308
Internal energy at 0 K (Hartree): -401.948696
Internal energy at 298.15 K (Hartree): -401.940929
Enthalpy at 298.15 K (Hartree): -401.939985
Free energy at 298.15 K (Hartree): -401.981093
Heat capacity at 298.15 K (cal/mol K): 30.04
Atomization energy at 0 K (kcal/mol): -1801.198696055
Atomization energy at 298.15 K (kcal/mol): -1812.323175607
Atomization enthalpy at 298.15 K (kcal/mol): -1822.39908762
Atomization free energy at 298.15 K (kcal/mol): -1678.650580918