Molecule SMILES: N#CC1(CO1)C1CO1
Rotational constants A, B, C (GHz): 3.37439, 1.82223, 1.3569
Dipole moment mu (Debye): 2.8863
Isotropic polarizability alpha (Bohr^3): 58.36
HOMO energy (Hartree): -0.2921
LUMO energy (Hartree): -0.0065
HOMO-LUMO gap (Hartree): 0.2856
Electronic spatial extent r2 (Bohr^2): 873.3057
Zero-point vibrational energy (Hartree): 0.094305
Internal energy at 0 K (Hartree): -398.552453
Internal energy at 298.15 K (Hartree): -398.545225
Enthalpy at 298.15 K (Hartree): -398.54428
Free energy at 298.15 K (Hartree): -398.584383
Heat capacity at 298.15 K (cal/mol K): 25.66
Atomization energy at 0 K (kcal/mol): -1320.410085381
Atomization energy at 298.15 K (kcal/mol): -1327.428773546
Atomization enthalpy at 298.15 K (kcal/mol): -1334.539705534
Atomization free energy at 298.15 K (kcal/mol): -1233.181941818