Molecule SMILES: CC1(CNC(=O)O1)C
Rotational constants A, B, C (GHz): 3.71105, 1.65412, 1.53546
Dipole moment mu (Debye): 4.8916
Isotropic polarizability alpha (Bohr^3): 64.15
HOMO energy (Hartree): -0.2585
LUMO energy (Hartree): 0.0564
HOMO-LUMO gap (Hartree): 0.3149
Electronic spatial extent r2 (Bohr^2): 904.8072
Zero-point vibrational energy (Hartree): 0.14247
Internal energy at 0 K (Hartree): -401.067372
Internal energy at 298.15 K (Hartree): -401.059529
Enthalpy at 298.15 K (Hartree): -401.058585
Free energy at 298.15 K (Hartree): -401.099254
Heat capacity at 298.15 K (cal/mol K): 29.588
Atomization energy at 0 K (kcal/mol): -1642.841152324
Atomization energy at 298.15 K (kcal/mol): -1653.0281334301
Atomization enthalpy at 298.15 K (kcal/mol): -1662.511676947
Atomization free energy at 298.15 K (kcal/mol): -1528.840964785