Molecule SMILES: N#CC(C1CN1)C1CO1
Rotational constants A, B, C (GHz): 2.51632, 1.26645, 0.93232
Dipole moment mu (Debye): 2.0021
Isotropic polarizability alpha (Bohr^3): 72.37
HOMO energy (Hartree): -0.2605
LUMO energy (Hartree): 0.0152
HOMO-LUMO gap (Hartree): 0.2757
Electronic spatial extent r2 (Bohr^2): 1245.1909
Zero-point vibrational energy (Hartree): 0.13594
Internal energy at 0 K (Hartree): -417.960753
Internal energy at 298.15 K (Hartree): -417.952112
Enthalpy at 298.15 K (Hartree): -417.951168
Free energy at 298.15 K (Hartree): -417.99493
Heat capacity at 298.15 K (cal/mol K): 30.892
Atomization energy at 0 K (kcal/mol): -1660.160400724
Atomization energy at 298.15 K (kcal/mol): -1669.847257157
Atomization enthalpy at 298.15 K (kcal/mol): -1679.330173165
Atomization free energy at 298.15 K (kcal/mol): -1545.106625574