Molecule SMILES: N#CCC12CC1C1OC21
Rotational constants A, B, C (GHz): 3.71932, 1.14417, 1.04041
Dipole moment mu (Debye): 4.6594
Isotropic polarizability alpha (Bohr^3): 71.78
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): 0.0232
HOMO-LUMO gap (Hartree): 0.2723
Electronic spatial extent r2 (Bohr^2): 1148.1093
Zero-point vibrational energy (Hartree): 0.123833
Internal energy at 0 K (Hartree): -400.679321
Internal energy at 298.15 K (Hartree): -400.671747
Enthalpy at 298.15 K (Hartree): -400.670803
Free energy at 298.15 K (Hartree): -400.711945
Heat capacity at 298.15 K (cal/mol K): 28.976
Atomization energy at 0 K (kcal/mol): -1632.5060790941
Atomization energy at 298.15 K (kcal/mol): -1641.974562395
Atomization enthalpy at 298.15 K (kcal/mol): -1650.864482398
Atomization free energy at 298.15 K (kcal/mol): -1523.4713702721