Molecule SMILES: CC1COC(=O)C=C1N
Rotational constants A, B, C (GHz): 2.89015, 1.353, 0.95352
Dipole moment mu (Debye): 7.0203
Isotropic polarizability alpha (Bohr^3): 77.39
HOMO energy (Hartree): -0.2238
LUMO energy (Hartree): -0.0158
HOMO-LUMO gap (Hartree): 0.208
Electronic spatial extent r2 (Bohr^2): 1205.9359
Zero-point vibrational energy (Hartree): 0.148856
Internal energy at 0 K (Hartree): -439.142623
Internal energy at 298.15 K (Hartree): -439.134127
Enthalpy at 298.15 K (Hartree): -439.133183
Free energy at 298.15 K (Hartree): -439.175519
Heat capacity at 298.15 K (cal/mol K): 32.675
Atomization energy at 0 K (kcal/mol): -1786.2137811351
Atomization energy at 298.15 K (kcal/mol): -1796.880179117
Atomization enthalpy at 298.15 K (kcal/mol): -1806.95609113
Atomization free energy at 298.15 K (kcal/mol): -1663.722769317