Molecule SMILES: CN1CC1(CO)CO
Rotational constants A, B, C (GHz): 2.4776, 1.86269, 1.50914
Dipole moment mu (Debye): 2.0232
Isotropic polarizability alpha (Bohr^3): 67.59
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0667
HOMO-LUMO gap (Hartree): 0.3018
Electronic spatial extent r2 (Bohr^2): 953.1197
Zero-point vibrational energy (Hartree): 0.164772
Internal energy at 0 K (Hartree): -402.157219
Internal energy at 298.15 K (Hartree): -402.148321
Enthalpy at 298.15 K (Hartree): -402.147377
Free energy at 298.15 K (Hartree): -402.190463
Heat capacity at 298.15 K (cal/mol K): 32.873
Atomization energy at 0 K (kcal/mol): -1698.878333533
Atomization energy at 298.15 K (kcal/mol): -1710.180398132
Atomization enthalpy at 298.15 K (kcal/mol): -1720.849933659
Atomization free energy at 298.15 K (kcal/mol): -1572.36185148