Molecule SMILES: CCC1(C)N=COC1C
Rotational constants A, B, C (GHz): 2.24851, 1.41239, 1.21738
Dipole moment mu (Debye): 1.5848
Isotropic polarizability alpha (Bohr^3): 81.96
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): 0.0254
HOMO-LUMO gap (Hartree): 0.269
Electronic spatial extent r2 (Bohr^2): 1192.0835
Zero-point vibrational energy (Hartree): 0.193555
Internal energy at 0 K (Hartree): -404.379327
Internal energy at 298.15 K (Hartree): -404.369633
Enthalpy at 298.15 K (Hartree): -404.368689
Free energy at 298.15 K (Hartree): -404.41379
Heat capacity at 298.15 K (cal/mol K): 36.487
Atomization energy at 0 K (kcal/mol): -2070.738284406
Atomization energy at 298.15 K (kcal/mol): -2084.2077650911
Atomization enthalpy at 298.15 K (kcal/mol): -2096.655661124
Atomization free energy at 298.15 K (kcal/mol): -1922.744679319