Molecule SMILES: CNC(=O)C1(CC1)O
Rotational constants A, B, C (GHz): 3.86988, 1.50651, 1.20277
Dipole moment mu (Debye): 2.9394
Isotropic polarizability alpha (Bohr^3): 66.46
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0341
HOMO-LUMO gap (Hartree): 0.272
Electronic spatial extent r2 (Bohr^2): 1025.779
Zero-point vibrational energy (Hartree): 0.141262
Internal energy at 0 K (Hartree): -401.019201
Internal energy at 298.15 K (Hartree): -401.01049
Enthalpy at 298.15 K (Hartree): -401.009546
Free energy at 298.15 K (Hartree): -401.052576
Heat capacity at 298.15 K (cal/mol K): 31.568
Atomization energy at 0 K (kcal/mol): -1612.613416285
Atomization energy at 298.15 K (kcal/mol): -1622.255719579
Atomization enthalpy at 298.15 K (kcal/mol): -1631.739263096
Atomization free energy at 298.15 K (kcal/mol): -1499.550099683