Molecule SMILES: CN(C=O)C1(CC1)CO
Rotational constants A, B, C (GHz): 2.1317, 1.29116, 1.08579
Dipole moment mu (Debye): 2.7372
Isotropic polarizability alpha (Bohr^3): 75.99
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0238
HOMO-LUMO gap (Hartree): 0.2648
Electronic spatial extent r2 (Bohr^2): 1230.7453
Zero-point vibrational energy (Hartree): 0.169386
Internal energy at 0 K (Hartree): -440.28577
Internal energy at 298.15 K (Hartree): -440.275748
Enthalpy at 298.15 K (Hartree): -440.274804
Free energy at 298.15 K (Hartree): -440.320924
Heat capacity at 298.15 K (cal/mol K): 36.125
Atomization energy at 0 K (kcal/mol): -1875.6971920441
Atomization energy at 298.15 K (kcal/mol): -1887.18311678
Atomization enthalpy at 298.15 K (kcal/mol): -1898.445020803
Atomization free energy at 298.15 K (kcal/mol): -1741.252133776