Molecule SMILES: N#CC1CC2(CO2)C1
Rotational constants A, B, C (GHz): 6.96503, 1.13426, 1.10243
Dipole moment mu (Debye): 4.2338
Isotropic polarizability alpha (Bohr^3): 66.42
HOMO energy (Hartree): -0.2799
LUMO energy (Hartree): 0.0258
HOMO-LUMO gap (Hartree): 0.3058
Electronic spatial extent r2 (Bohr^2): 1054.3006
Zero-point vibrational energy (Hartree): 0.11896
Internal energy at 0 K (Hartree): -362.643928
Internal energy at 298.15 K (Hartree): -362.636771
Enthalpy at 298.15 K (Hartree): -362.635827
Free energy at 298.15 K (Hartree): -362.675654
Heat capacity at 298.15 K (cal/mol K): 26.55
Atomization energy at 0 K (kcal/mol): -1514.144704005
Atomization energy at 298.15 K (kcal/mol): -1522.9856783061
Atomization enthalpy at 298.15 K (kcal/mol): -1531.283229813
Atomization free energy at 298.15 K (kcal/mol): -1413.673610506