Molecule SMILES: CC1NC11COCC=C1
Rotational constants A, B, C (GHz): 3.42387, 1.20127, 1.04042
Dipole moment mu (Debye): 2.4283
Isotropic polarizability alpha (Bohr^3): 83.6
HOMO energy (Hartree): -0.2254
LUMO energy (Hartree): 0.0103
HOMO-LUMO gap (Hartree): 0.2358
Electronic spatial extent r2 (Bohr^2): 1222.9891
Zero-point vibrational energy (Hartree): 0.172089
Internal energy at 0 K (Hartree): -403.129863
Internal energy at 298.15 K (Hartree): -403.121506
Enthalpy at 298.15 K (Hartree): -403.120561
Free energy at 298.15 K (Hartree): -403.162662
Heat capacity at 298.15 K (cal/mol K): 32.45
Atomization energy at 0 K (kcal/mol): -1914.539999144
Atomization energy at 298.15 K (kcal/mol): -1927.0713538741
Atomization enthalpy at 298.15 K (kcal/mol): -1938.332630388
Atomization free energy at 298.15 K (kcal/mol): -1778.873180853