Molecule SMILES: N#CC(C1CC1)C1CO1
Rotational constants A, B, C (GHz): 1.90272, 1.51163, 0.90108
Dipole moment mu (Debye): 2.3904
Isotropic polarizability alpha (Bohr^3): 76.16
HOMO energy (Hartree): -0.2834
LUMO energy (Hartree): 0.0273
HOMO-LUMO gap (Hartree): 0.3107
Electronic spatial extent r2 (Bohr^2): 1279.5077
Zero-point vibrational energy (Hartree): 0.147044
Internal energy at 0 K (Hartree): -401.921654
Internal energy at 298.15 K (Hartree): -401.912808
Enthalpy at 298.15 K (Hartree): -401.911863
Free energy at 298.15 K (Hartree): -401.956089
Heat capacity at 298.15 K (cal/mol K): 31.986
Atomization energy at 0 K (kcal/mol): -1784.229597677
Atomization energy at 298.15 K (kcal/mol): -1794.676995018
Atomization enthalpy at 298.15 K (kcal/mol): -1804.752279522
Atomization free energy at 298.15 K (kcal/mol): -1662.9603458821