Molecule SMILES: N#CC1C2CCC1O2
Rotational constants A, B, C (GHz): 4.06767, 1.84017, 1.70715
Dipole moment mu (Debye): 2.2476
Isotropic polarizability alpha (Bohr^3): 63.87
HOMO energy (Hartree): -0.2713
LUMO energy (Hartree): 0.013
HOMO-LUMO gap (Hartree): 0.2844
Electronic spatial extent r2 (Bohr^2): 794.3989
Zero-point vibrational energy (Hartree): 0.121262
Internal energy at 0 K (Hartree): -362.656211
Internal energy at 298.15 K (Hartree): -362.649952
Enthalpy at 298.15 K (Hartree): -362.649008
Free energy at 298.15 K (Hartree): -362.686603
Heat capacity at 298.15 K (cal/mol K): 24.334
Atomization energy at 0 K (kcal/mol): -1521.852397052
Atomization energy at 298.15 K (kcal/mol): -1531.256874435
Atomization enthalpy at 298.15 K (kcal/mol): -1539.554425942
Atomization free energy at 298.15 K (kcal/mol): -1420.544206547