Molecule SMILES: CC1CCCN=C(C)O1
Rotational constants A, B, C (GHz): 2.00721, 1.67264, 0.97803
Dipole moment mu (Debye): 1.9243
Isotropic polarizability alpha (Bohr^3): 84.58
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0204
HOMO-LUMO gap (Hartree): 0.2544
Electronic spatial extent r2 (Bohr^2): 1275.1441
Zero-point vibrational energy (Hartree): 0.194251
Internal energy at 0 K (Hartree): -404.37746
Internal energy at 298.15 K (Hartree): -404.368072
Enthalpy at 298.15 K (Hartree): -404.367128
Free energy at 298.15 K (Hartree): -404.411539
Heat capacity at 298.15 K (cal/mol K): 35.534
Atomization energy at 0 K (kcal/mol): -2069.566725103
Atomization energy at 298.15 K (kcal/mol): -2083.228223542
Atomization enthalpy at 298.15 K (kcal/mol): -2095.676119575
Atomization free energy at 298.15 K (kcal/mol): -1921.3321565601