Molecule SMILES: N#CC1CC2CC2CO1
Rotational constants A, B, C (GHz): 3.74455, 1.18674, 1.00683
Dipole moment mu (Debye): 4.9067
Isotropic polarizability alpha (Bohr^3): 75.93
HOMO energy (Hartree): -0.2724
LUMO energy (Hartree): 0.0159
HOMO-LUMO gap (Hartree): 0.2884
Electronic spatial extent r2 (Bohr^2): 1178.8856
Zero-point vibrational energy (Hartree): 0.149884
Internal energy at 0 K (Hartree): -401.950322
Internal energy at 298.15 K (Hartree): -401.94266
Enthalpy at 298.15 K (Hartree): -401.941716
Free energy at 298.15 K (Hartree): -401.982621
Heat capacity at 298.15 K (cal/mol K): 29.702
Atomization energy at 0 K (kcal/mol): -1802.2190256891
Atomization energy at 298.15 K (kcal/mol): -1813.409393686
Atomization enthalpy at 298.15 K (kcal/mol): -1823.485305699
Atomization free energy at 298.15 K (kcal/mol): -1679.60941467