Molecule SMILES: N#CC12OC3C=CC1C23
Rotational constants A, B, C (GHz): 4.32944, 1.4219, 1.28342
Dipole moment mu (Debye): 4.6804
Isotropic polarizability alpha (Bohr^3): 72.33
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): -0.0368
HOMO-LUMO gap (Hartree): 0.2136
Electronic spatial extent r2 (Bohr^2): 952.7515
Zero-point vibrational energy (Hartree): 0.102071
Internal energy at 0 K (Hartree): -399.510712
Internal energy at 298.15 K (Hartree): -399.504249
Enthalpy at 298.15 K (Hartree): -399.503305
Free energy at 298.15 K (Hartree): -399.541486
Heat capacity at 298.15 K (cal/mol K): 25.838
Atomization energy at 0 K (kcal/mol): -1527.045034027
Atomization energy at 298.15 K (kcal/mol): -1535.433574339
Atomization enthalpy at 298.15 K (kcal/mol): -1543.137502332
Atomization free energy at 298.15 K (kcal/mol): -1430.220395327