Molecule SMILES: CC1(O)CN2CC2C=C1
Rotational constants A, B, C (GHz): 2.87537, 1.43175, 1.29042
Dipole moment mu (Debye): 1.3515
Isotropic polarizability alpha (Bohr^3): 80.58
HOMO energy (Hartree): -0.2224
LUMO energy (Hartree): 0.0033
HOMO-LUMO gap (Hartree): 0.2258
Electronic spatial extent r2 (Bohr^2): 1076.8176
Zero-point vibrational energy (Hartree): 0.171496
Internal energy at 0 K (Hartree): -403.128099
Internal energy at 298.15 K (Hartree): -403.11979
Enthalpy at 298.15 K (Hartree): -403.118846
Free energy at 298.15 K (Hartree): -403.160271
Heat capacity at 298.15 K (cal/mol K): 33.542
Atomization energy at 0 K (kcal/mol): -1913.433073268
Atomization energy at 298.15 K (kcal/mol): -1925.99454843
Atomization enthalpy at 298.15 K (kcal/mol): -1937.256452453
Atomization free energy at 298.15 K (kcal/mol): -1777.372806834