Molecule SMILES: CCC1N=COC1(C)C
Rotational constants A, B, C (GHz): 2.38706, 1.34149, 1.09092
Dipole moment mu (Debye): 1.7647
Isotropic polarizability alpha (Bohr^3): 82.09
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): 0.0267
HOMO-LUMO gap (Hartree): 0.2688
Electronic spatial extent r2 (Bohr^2): 1250.1596
Zero-point vibrational energy (Hartree): 0.193372
Internal energy at 0 K (Hartree): -404.38321
Internal energy at 298.15 K (Hartree): -404.373499
Enthalpy at 298.15 K (Hartree): -404.372555
Free energy at 298.15 K (Hartree): -404.418014
Heat capacity at 298.15 K (cal/mol K): 36.467
Atomization energy at 0 K (kcal/mol): -2073.174901853
Atomization energy at 298.15 K (kcal/mol): -2086.633714885
Atomization enthalpy at 298.15 K (kcal/mol): -2099.081610918
Atomization free energy at 298.15 K (kcal/mol): -1925.395277335