Molecule SMILES: N#CC1CC2CC1CO2
Rotational constants A, B, C (GHz): 3.15315, 1.42152, 1.33666
Dipole moment mu (Debye): 4.3697
Isotropic polarizability alpha (Bohr^3): 74.51
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): 0.0301
HOMO-LUMO gap (Hartree): 0.2852
Electronic spatial extent r2 (Bohr^2): 1014.5941
Zero-point vibrational energy (Hartree): 0.151214
Internal energy at 0 K (Hartree): -401.977425
Internal energy at 298.15 K (Hartree): -401.970362
Enthalpy at 298.15 K (Hartree): -401.969418
Free energy at 298.15 K (Hartree): -402.008985
Heat capacity at 298.15 K (cal/mol K): 28.14
Atomization energy at 0 K (kcal/mol): -1819.226402116
Atomization energy at 298.15 K (kcal/mol): -1830.7926480041
Atomization enthalpy at 298.15 K (kcal/mol): -1840.868560017
Atomization free energy at 298.15 K (kcal/mol): -1696.153061946