Molecule SMILES: N#CC12COC1CO2
Rotational constants A, B, C (GHz): 3.7742, 1.95289, 1.57585
Dipole moment mu (Debye): 2.9406
Isotropic polarizability alpha (Bohr^3): 58.52
HOMO energy (Hartree): -0.2758
LUMO energy (Hartree): -0.0181
HOMO-LUMO gap (Hartree): 0.2578
Electronic spatial extent r2 (Bohr^2): 794.2256
Zero-point vibrational energy (Hartree): 0.09578
Internal energy at 0 K (Hartree): -398.555204
Internal energy at 298.15 K (Hartree): -398.548683
Enthalpy at 298.15 K (Hartree): -398.547739
Free energy at 298.15 K (Hartree): -398.586047
Heat capacity at 298.15 K (cal/mol K): 23.89
Atomization energy at 0 K (kcal/mol): -1322.13636264
Atomization energy at 298.15 K (kcal/mol): -1329.598699668
Atomization enthalpy at 298.15 K (kcal/mol): -1336.710259165
Atomization free energy at 298.15 K (kcal/mol): -1234.226116794