Molecule SMILES: CC(=N)OCCC1CC1
Rotational constants A, B, C (GHz): 5.25315, 0.59095, 0.55624
Dipole moment mu (Debye): 2.4698
Isotropic polarizability alpha (Bohr^3): 84.77
HOMO energy (Hartree): -0.2621
LUMO energy (Hartree): 0.0371
HOMO-LUMO gap (Hartree): 0.2992
Electronic spatial extent r2 (Bohr^2): 2039.3262
Zero-point vibrational energy (Hartree): 0.193049
Internal energy at 0 K (Hartree): -404.348539
Internal energy at 298.15 K (Hartree): -404.338294
Enthalpy at 298.15 K (Hartree): -404.33735
Free energy at 298.15 K (Hartree): -404.385138
Heat capacity at 298.15 K (cal/mol K): 36.642
Atomization energy at 0 K (kcal/mol): -2051.418537314
Atomization energy at 298.15 K (kcal/mol): -2064.54226054
Atomization enthalpy at 298.15 K (kcal/mol): -2076.990156573
Atomization free energy at 298.15 K (kcal/mol): -1904.765291451