Molecule SMILES: CC(CC1CO1)OC=N
Rotational constants A, B, C (GHz): 2.59253, 0.87656, 0.7154
Dipole moment mu (Debye): 4.0501
Isotropic polarizability alpha (Bohr^3): 78.05
HOMO energy (Hartree): -0.2604
LUMO energy (Hartree): 0.02
HOMO-LUMO gap (Hartree): 0.2804
Electronic spatial extent r2 (Bohr^2): 1602.6615
Zero-point vibrational energy (Hartree): 0.168673
Internal energy at 0 K (Hartree): -440.261362
Internal energy at 298.15 K (Hartree): -440.25135
Enthalpy at 298.15 K (Hartree): -440.250405
Free energy at 298.15 K (Hartree): -440.297771
Heat capacity at 298.15 K (cal/mol K): 35.111
Atomization energy at 0 K (kcal/mol): -1860.3809523721
Atomization energy at 298.15 K (kcal/mol): -1871.8731521981
Atomization enthalpy at 298.15 K (kcal/mol): -1883.1344287121
Atomization free energy at 298.15 K (kcal/mol): -1726.7234178991