Molecule SMILES: N#CC1OC2CCC2=C1
Rotational constants A, B, C (GHz): 3.90543, 1.1695, 1.10372
Dipole moment mu (Debye): 4.6642
Isotropic polarizability alpha (Bohr^3): 76
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): -0.0204
HOMO-LUMO gap (Hartree): 0.2359
Electronic spatial extent r2 (Bohr^2): 1123.8241
Zero-point vibrational energy (Hartree): 0.125209
Internal energy at 0 K (Hartree): -400.726169
Internal energy at 298.15 K (Hartree): -400.718769
Enthalpy at 298.15 K (Hartree): -400.717825
Free energy at 298.15 K (Hartree): -400.758466
Heat capacity at 298.15 K (cal/mol K): 28.17
Atomization energy at 0 K (kcal/mol): -1661.9036207261
Atomization energy at 298.15 K (kcal/mol): -1671.481290593
Atomization enthalpy at 298.15 K (kcal/mol): -1680.371210596
Atomization free energy at 298.15 K (kcal/mol): -1552.663716461