Molecule SMILES: CC1OC(=O)N(C)C=C1
Rotational constants A, B, C (GHz): 2.70414, 1.52148, 1.11575
Dipole moment mu (Debye): 4.198
Isotropic polarizability alpha (Bohr^3): 75.64
HOMO energy (Hartree): -0.2186
LUMO energy (Hartree): 0.001
HOMO-LUMO gap (Hartree): 0.2196
Electronic spatial extent r2 (Bohr^2): 1125.5601
Zero-point vibrational energy (Hartree): 0.14764
Internal energy at 0 K (Hartree): -439.140283
Internal energy at 298.15 K (Hartree): -439.131389
Enthalpy at 298.15 K (Hartree): -439.130445
Free energy at 298.15 K (Hartree): -439.174644
Heat capacity at 298.15 K (cal/mol K): 32.164
Atomization energy at 0 K (kcal/mol): -1784.7454100751
Atomization energy at 298.15 K (kcal/mol): -1795.162059475
Atomization enthalpy at 298.15 K (kcal/mol): -1805.237971488
Atomization free energy at 298.15 K (kcal/mol): -1663.173698942