Molecule SMILES: N#CC1OC2CC2C=C1
Rotational constants A, B, C (GHz): 2.81744, 1.53622, 1.36593
Dipole moment mu (Debye): 3.9092
Isotropic polarizability alpha (Bohr^3): 73.34
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): -0.0154
HOMO-LUMO gap (Hartree): 0.2345
Electronic spatial extent r2 (Bohr^2): 986.7317
Zero-point vibrational energy (Hartree): 0.125709
Internal energy at 0 K (Hartree): -400.739462
Internal energy at 298.15 K (Hartree): -400.732119
Enthalpy at 298.15 K (Hartree): -400.731175
Free energy at 298.15 K (Hartree): -400.771332
Heat capacity at 298.15 K (cal/mol K): 28.472
Atomization energy at 0 K (kcal/mol): -1670.245097863
Atomization energy at 298.15 K (kcal/mol): -1679.858535743
Atomization enthalpy at 298.15 K (kcal/mol): -1688.748455746
Atomization free energy at 298.15 K (kcal/mol): -1560.737247255