Molecule SMILES: CC1N=C(C)OC1C=O
Rotational constants A, B, C (GHz): 2.28615, 1.54362, 1.10462
Dipole moment mu (Debye): 2.1856
Isotropic polarizability alpha (Bohr^3): 73.79
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): -0.0323
HOMO-LUMO gap (Hartree): 0.2128
Electronic spatial extent r2 (Bohr^2): 1151.8182
Zero-point vibrational energy (Hartree): 0.146001
Internal energy at 0 K (Hartree): -439.120106
Internal energy at 298.15 K (Hartree): -439.110995
Enthalpy at 298.15 K (Hartree): -439.110051
Free energy at 298.15 K (Hartree): -439.154718
Heat capacity at 298.15 K (cal/mol K): 32.488
Atomization energy at 0 K (kcal/mol): -1772.0841609821
Atomization energy at 298.15 K (kcal/mol): -1782.364640929
Atomization enthalpy at 298.15 K (kcal/mol): -1792.440552942
Atomization free energy at 298.15 K (kcal/mol): -1650.669954608