Molecule SMILES: N#CC1=CC2CC(C1)O2
Rotational constants A, B, C (GHz): 4.2645, 1.19448, 1.08651
Dipole moment mu (Debye): 4.12
Isotropic polarizability alpha (Bohr^3): 75.95
HOMO energy (Hartree): -0.259
LUMO energy (Hartree): -0.0542
HOMO-LUMO gap (Hartree): 0.2047
Electronic spatial extent r2 (Bohr^2): 1100.7767
Zero-point vibrational energy (Hartree): 0.126718
Internal energy at 0 K (Hartree): -400.751538
Internal energy at 298.15 K (Hartree): -400.744596
Enthalpy at 298.15 K (Hartree): -400.743652
Free energy at 298.15 K (Hartree): -400.782941
Heat capacity at 298.15 K (cal/mol K): 27.338
Atomization energy at 0 K (kcal/mol): -1677.822896547
Atomization energy at 298.15 K (kcal/mol): -1687.6879655361
Atomization enthalpy at 298.15 K (kcal/mol): -1696.577885539
Atomization free energy at 298.15 K (kcal/mol): -1568.021999236