Molecule SMILES: CC1(C)N=COC1C=O
Rotational constants A, B, C (GHz): 2.3941, 1.58125, 1.251
Dipole moment mu (Debye): 2.6604
Isotropic polarizability alpha (Bohr^3): 72.54
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): -0.0347
HOMO-LUMO gap (Hartree): 0.2175
Electronic spatial extent r2 (Bohr^2): 1066.9091
Zero-point vibrational energy (Hartree): 0.145858
Internal energy at 0 K (Hartree): -439.110317
Internal energy at 298.15 K (Hartree): -439.101404
Enthalpy at 298.15 K (Hartree): -439.10046
Free energy at 298.15 K (Hartree): -439.144661
Heat capacity at 298.15 K (cal/mol K): 32.584
Atomization energy at 0 K (kcal/mol): -1765.9414753811
Atomization energy at 298.15 K (kcal/mol): -1776.34620211
Atomization enthalpy at 298.15 K (kcal/mol): -1786.422114123
Atomization free energy at 298.15 K (kcal/mol): -1644.359096595