Molecule SMILES: CC(=NC)OC1(CC1)C
Rotational constants A, B, C (GHz): 2.7453, 1.08082, 0.97101
Dipole moment mu (Debye): 0.8693
Isotropic polarizability alpha (Bohr^3): 85.46
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.034
HOMO-LUMO gap (Hartree): 0.273
Electronic spatial extent r2 (Bohr^2): 1383.9234
Zero-point vibrational energy (Hartree): 0.190608
Internal energy at 0 K (Hartree): -404.345818
Internal energy at 298.15 K (Hartree): -404.335027
Enthalpy at 298.15 K (Hartree): -404.334083
Free energy at 298.15 K (Hartree): -404.38221
Heat capacity at 298.15 K (cal/mol K): 38.716
Atomization energy at 0 K (kcal/mol): -2049.711085325
Atomization energy at 298.15 K (kcal/mol): -2062.4921886371
Atomization enthalpy at 298.15 K (kcal/mol): -2074.94008467
Atomization free energy at 298.15 K (kcal/mol): -1902.927945099