Molecule SMILES: CNC(=O)C1(CC1)CO
Rotational constants A, B, C (GHz): 2.41712, 1.29537, 0.93991
Dipole moment mu (Debye): 4.6342
Isotropic polarizability alpha (Bohr^3): 76.86
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.0196
HOMO-LUMO gap (Hartree): 0.2678
Electronic spatial extent r2 (Bohr^2): 1298.0233
Zero-point vibrational energy (Hartree): 0.170294
Internal energy at 0 K (Hartree): -440.303371
Internal energy at 298.15 K (Hartree): -440.293394
Enthalpy at 298.15 K (Hartree): -440.29245
Free energy at 298.15 K (Hartree): -440.339033
Heat capacity at 298.15 K (cal/mol K): 35.997
Atomization energy at 0 K (kcal/mol): -1886.7419779531
Atomization energy at 298.15 K (kcal/mol): -1898.256140594
Atomization enthalpy at 298.15 K (kcal/mol): -1909.518044617
Atomization free energy at 298.15 K (kcal/mol): -1752.615694257