Molecule SMILES: N#CC12CC(C1)CCO2
Rotational constants A, B, C (GHz): 3.42666, 1.40975, 1.20538
Dipole moment mu (Debye): 5.1548
Isotropic polarizability alpha (Bohr^3): 75.76
HOMO energy (Hartree): -0.2628
LUMO energy (Hartree): 0.0231
HOMO-LUMO gap (Hartree): 0.2859
Electronic spatial extent r2 (Bohr^2): 1054.1383
Zero-point vibrational energy (Hartree): 0.150017
Internal energy at 0 K (Hartree): -401.948306
Internal energy at 298.15 K (Hartree): -401.940971
Enthalpy at 298.15 K (Hartree): -401.940027
Free energy at 298.15 K (Hartree): -401.979858
Heat capacity at 298.15 K (cal/mol K): 29.342
Atomization energy at 0 K (kcal/mol): -1800.953967545
Atomization energy at 298.15 K (kcal/mol): -1812.3495309851
Atomization enthalpy at 298.15 K (kcal/mol): -1822.425442998
Atomization free energy at 298.15 K (kcal/mol): -1677.875607303