Molecule SMILES: N#CC1CCC2OCC12
Rotational constants A, B, C (GHz): 2.99181, 1.4308, 1.13451
Dipole moment mu (Debye): 3.7799
Isotropic polarizability alpha (Bohr^3): 74.8
HOMO energy (Hartree): -0.2603
LUMO energy (Hartree): 0.0321
HOMO-LUMO gap (Hartree): 0.2924
Electronic spatial extent r2 (Bohr^2): 1083.4405
Zero-point vibrational energy (Hartree): 0.150238
Internal energy at 0 K (Hartree): -401.96274
Internal energy at 298.15 K (Hartree): -401.955214
Enthalpy at 298.15 K (Hartree): -401.954269
Free energy at 298.15 K (Hartree): -401.994988
Heat capacity at 298.15 K (cal/mol K): 28.892
Atomization energy at 0 K (kcal/mol): -1810.011432451
Atomization energy at 298.15 K (kcal/mol): -1821.2871416721
Atomization enthalpy at 298.15 K (kcal/mol): -1831.362426176
Atomization free energy at 298.15 K (kcal/mol): -1687.369818473