Molecule SMILES: N#CC12CC1C=CCO2
Rotational constants A, B, C (GHz): 3.40193, 1.39969, 1.18544
Dipole moment mu (Debye): 4.9847
Isotropic polarizability alpha (Bohr^3): 75.0
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): -0.0104
HOMO-LUMO gap (Hartree): 0.2344
Electronic spatial extent r2 (Bohr^2): 1044.1779
Zero-point vibrational energy (Hartree): 0.125258
Internal energy at 0 K (Hartree): -400.742468
Internal energy at 298.15 K (Hartree): -400.734998
Enthalpy at 298.15 K (Hartree): -400.734054
Free energy at 298.15 K (Hartree): -400.774345
Heat capacity at 298.15 K (cal/mol K): 28.895
Atomization energy at 0 K (kcal/mol): -1672.131389917
Atomization energy at 298.15 K (kcal/mol): -1681.6651341541
Atomization enthalpy at 298.15 K (kcal/mol): -1690.555054157
Atomization free energy at 298.15 K (kcal/mol): -1562.627931872