Molecule SMILES: CC(OC=N)C1CO1
Rotational constants A, B, C (GHz): 3.49682, 1.35946, 1.08752
Dipole moment mu (Debye): 4.1336
Isotropic polarizability alpha (Bohr^3): 67.16
HOMO energy (Hartree): -0.2595
LUMO energy (Hartree): 0.02
HOMO-LUMO gap (Hartree): 0.2795
Electronic spatial extent r2 (Bohr^2): 1100.6851
Zero-point vibrational energy (Hartree): 0.140356
Internal energy at 0 K (Hartree): -400.969961
Internal energy at 298.15 K (Hartree): -400.961309
Enthalpy at 298.15 K (Hartree): -400.960365
Free energy at 298.15 K (Hartree): -401.004126
Heat capacity at 298.15 K (cal/mol K): 30.105
Atomization energy at 0 K (kcal/mol): -1581.714873125
Atomization energy at 298.15 K (kcal/mol): -1591.39419945
Atomization enthalpy at 298.15 K (kcal/mol): -1600.877742967
Atomization free energy at 298.15 K (kcal/mol): -1469.147288633