Molecule SMILES: CC1CN1C(=O)CO
Rotational constants A, B, C (GHz): 4.17172, 1.3264, 1.1253
Dipole moment mu (Debye): 4.1079
Isotropic polarizability alpha (Bohr^3): 66.25
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): 0.0006
HOMO-LUMO gap (Hartree): 0.2579
Electronic spatial extent r2 (Bohr^2): 1076.244
Zero-point vibrational energy (Hartree): 0.140697
Internal energy at 0 K (Hartree): -400.998531
Internal energy at 298.15 K (Hartree): -400.989928
Enthalpy at 298.15 K (Hartree): -400.988983
Free energy at 298.15 K (Hartree): -401.031991
Heat capacity at 298.15 K (cal/mol K): 30.605
Atomization energy at 0 K (kcal/mol): -1599.642805255
Atomization energy at 298.15 K (kcal/mol): -1609.3528795211
Atomization enthalpy at 298.15 K (kcal/mol): -1618.835795529
Atomization free energy at 298.15 K (kcal/mol): -1486.632826918