Molecule SMILES: CN1CC(C1)(C(=O)N)O
Rotational constants A, B, C (GHz): 3.19522, 1.15513, 0.97709
Dipole moment mu (Debye): 2.3143
Isotropic polarizability alpha (Bohr^3): 72.93
HOMO energy (Hartree): -0.2222
LUMO energy (Hartree): 0.0273
HOMO-LUMO gap (Hartree): 0.2495
Electronic spatial extent r2 (Bohr^2): 1253.7842
Zero-point vibrational energy (Hartree): 0.158002
Internal energy at 0 K (Hartree): -456.351054
Internal energy at 298.15 K (Hartree): -456.341457
Enthalpy at 298.15 K (Hartree): -456.340512
Free energy at 298.15 K (Hartree): -456.385676
Heat capacity at 298.15 K (cal/mol K): 35.701
Atomization energy at 0 K (kcal/mol): -1768.059318256
Atomization energy at 298.15 K (kcal/mol): -1778.922754064
Atomization enthalpy at 298.15 K (kcal/mol): -1789.591034573
Atomization free energy at 298.15 K (kcal/mol): -1639.657799167