Molecule SMILES: N=COCC(=O)C1CC1
Rotational constants A, B, C (GHz): 5.18658, 0.76198, 0.71837
Dipole moment mu (Debye): 5.2009
Isotropic polarizability alpha (Bohr^3): 76.63
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): -0.0272
HOMO-LUMO gap (Hartree): 0.221
Electronic spatial extent r2 (Bohr^2): 1583.3405
Zero-point vibrational energy (Hartree): 0.146115
Internal energy at 0 K (Hartree): -439.082218
Internal energy at 298.15 K (Hartree): -439.072908
Enthalpy at 298.15 K (Hartree): -439.071964
Free energy at 298.15 K (Hartree): -439.117697
Heat capacity at 298.15 K (cal/mol K): 32.761
Atomization energy at 0 K (kcal/mol): -1748.30909999
Atomization energy at 298.15 K (kcal/mol): -1758.464705646
Atomization enthalpy at 298.15 K (kcal/mol): -1768.540617659
Atomization free energy at 298.15 K (kcal/mol): -1627.438943919