Molecule SMILES: N#CCC12OC1CC=C2
Rotational constants A, B, C (GHz): 4.10172, 1.13104, 1.00037
Dipole moment mu (Debye): 5.0604
Isotropic polarizability alpha (Bohr^3): 73.46
HOMO energy (Hartree): -0.2603
LUMO energy (Hartree): -0.0118
HOMO-LUMO gap (Hartree): 0.2486
Electronic spatial extent r2 (Bohr^2): 1173.1113
Zero-point vibrational energy (Hartree): 0.124499
Internal energy at 0 K (Hartree): -400.752063
Internal energy at 298.15 K (Hartree): -400.744375
Enthalpy at 298.15 K (Hartree): -400.743431
Free energy at 298.15 K (Hartree): -400.784778
Heat capacity at 298.15 K (cal/mol K): 29.021
Atomization energy at 0 K (kcal/mol): -1678.152338772
Atomization energy at 298.15 K (kcal/mol): -1687.549286047
Atomization enthalpy at 298.15 K (kcal/mol): -1696.43920605
Atomization free energy at 298.15 K (kcal/mol): -1569.174733269