Molecule SMILES: CNC(=O)C1CC1(C)O
Rotational constants A, B, C (GHz): 3.28523, 0.93496, 0.88785
Dipole moment mu (Debye): 2.0631
Isotropic polarizability alpha (Bohr^3): 78.63
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0288
HOMO-LUMO gap (Hartree): 0.274
Electronic spatial extent r2 (Bohr^2): 1423.2629
Zero-point vibrational energy (Hartree): 0.168754
Internal energy at 0 K (Hartree): -440.309483
Internal energy at 298.15 K (Hartree): -440.299117
Enthalpy at 298.15 K (Hartree): -440.298173
Free energy at 298.15 K (Hartree): -440.34513
Heat capacity at 298.15 K (cal/mol K): 37.487
Atomization energy at 0 K (kcal/mol): -1890.577312961
Atomization energy at 298.15 K (kcal/mol): -1901.847374601
Atomization enthalpy at 298.15 K (kcal/mol): -1913.109278624
Atomization free energy at 298.15 K (kcal/mol): -1756.44161663