Molecule SMILES: N#CC1CC2CC1O2
Rotational constants A, B, C (GHz): 4.84529, 1.65632, 1.57676
Dipole moment mu (Debye): 5.1338
Isotropic polarizability alpha (Bohr^3): 64.54
HOMO energy (Hartree): -0.2682
LUMO energy (Hartree): 0.0289
HOMO-LUMO gap (Hartree): 0.2971
Electronic spatial extent r2 (Bohr^2): 830.909
Zero-point vibrational energy (Hartree): 0.121256
Internal energy at 0 K (Hartree): -362.654541
Internal energy at 298.15 K (Hartree): -362.6483
Enthalpy at 298.15 K (Hartree): -362.647356
Free energy at 298.15 K (Hartree): -362.684982
Heat capacity at 298.15 K (cal/mol K): 24.236
Atomization energy at 0 K (kcal/mol): -1520.804457022
Atomization energy at 298.15 K (kcal/mol): -1530.220229567
Atomization enthalpy at 298.15 K (kcal/mol): -1538.517781074
Atomization free energy at 298.15 K (kcal/mol): -1419.527014458