Molecule SMILES: N#CC1CC2CC(C1)O2
Rotational constants A, B, C (GHz): 3.20577, 1.37398, 1.31813
Dipole moment mu (Debye): 2.3196
Isotropic polarizability alpha (Bohr^3): 73.98
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): 0.0301
HOMO-LUMO gap (Hartree): 0.2847
Electronic spatial extent r2 (Bohr^2): 1026.1272
Zero-point vibrational energy (Hartree): 0.150735
Internal energy at 0 K (Hartree): -401.957133
Internal energy at 298.15 K (Hartree): -401.949902
Enthalpy at 298.15 K (Hartree): -401.948958
Free energy at 298.15 K (Hartree): -401.98882
Heat capacity at 298.15 K (cal/mol K): 28.628
Atomization energy at 0 K (kcal/mol): -1806.492989488
Atomization energy at 298.15 K (kcal/mol): -1817.9538138641
Atomization enthalpy at 298.15 K (kcal/mol): -1828.029725877
Atomization free energy at 298.15 K (kcal/mol): -1683.499342961