Molecule SMILES: CC1(CC1)C(=O)OC=N
Rotational constants A, B, C (GHz): 3.60919, 1.01937, 0.85193
Dipole moment mu (Debye): 1.3329
Isotropic polarizability alpha (Bohr^3): 76.76
HOMO energy (Hartree): -0.2731
LUMO energy (Hartree): -0.0225
HOMO-LUMO gap (Hartree): 0.2506
Electronic spatial extent r2 (Bohr^2): 1363.0305
Zero-point vibrational energy (Hartree): 0.14601
Internal energy at 0 K (Hartree): -439.113809
Internal energy at 298.15 K (Hartree): -439.104491
Enthalpy at 298.15 K (Hartree): -439.103547
Free energy at 298.15 K (Hartree): -439.14862
Heat capacity at 298.15 K (cal/mol K): 33.495
Atomization energy at 0 K (kcal/mol): -1768.1327368091
Atomization energy at 298.15 K (kcal/mol): -1778.2833223931
Atomization enthalpy at 298.15 K (kcal/mol): -1788.359234406
Atomization free energy at 298.15 K (kcal/mol): -1646.8434047261