Molecule SMILES: CN=C(C=O)OC1CC1
Rotational constants A, B, C (GHz): 3.47244, 0.94593, 0.7901
Dipole moment mu (Debye): 1.7912
Isotropic polarizability alpha (Bohr^3): 77.53
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): -0.0728
HOMO-LUMO gap (Hartree): 0.1697
Electronic spatial extent r2 (Bohr^2): 1455.463
Zero-point vibrational energy (Hartree): 0.144394
Internal energy at 0 K (Hartree): -439.06819
Internal energy at 298.15 K (Hartree): -439.058462
Enthalpy at 298.15 K (Hartree): -439.057518
Free energy at 298.15 K (Hartree): -439.104166
Heat capacity at 298.15 K (cal/mol K): 33.805
Atomization energy at 0 K (kcal/mol): -1739.5064037381
Atomization energy at 298.15 K (kcal/mol): -1749.399710632
Atomization enthalpy at 298.15 K (kcal/mol): -1759.475622645
Atomization free energy at 298.15 K (kcal/mol): -1618.94811964