Molecule SMILES: C1C=C(CN1C=O)CO
Rotational constants A, B, C (GHz): 5.74251, 0.80927, 0.7188
Dipole moment mu (Debye): 5.3414
Isotropic polarizability alpha (Bohr^3): 76.48
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): 0.0127
HOMO-LUMO gap (Hartree): 0.2459
Electronic spatial extent r2 (Bohr^2): 1510.4738
Zero-point vibrational energy (Hartree): 0.14741
Internal energy at 0 K (Hartree): -439.112028
Internal energy at 298.15 K (Hartree): -439.102893
Enthalpy at 298.15 K (Hartree): -439.101949
Free energy at 298.15 K (Hartree): -439.146943
Heat capacity at 298.15 K (cal/mol K): 32.071
Atomization energy at 0 K (kcal/mol): -1767.0151432801
Atomization energy at 298.15 K (kcal/mol): -1777.280563011
Atomization enthalpy at 298.15 K (kcal/mol): -1787.356475024
Atomization free energy at 298.15 K (kcal/mol): -1645.791072133