Molecule SMILES: CC1(C)NC(=O)C1CO
Rotational constants A, B, C (GHz): 2.34203, 1.31807, 1.04625
Dipole moment mu (Debye): 4.6459
Isotropic polarizability alpha (Bohr^3): 75.69
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): 0.0255
HOMO-LUMO gap (Hartree): 0.2784
Electronic spatial extent r2 (Bohr^2): 1232.4671
Zero-point vibrational energy (Hartree): 0.169564
Internal energy at 0 K (Hartree): -440.313991
Internal energy at 298.15 K (Hartree): -440.304282
Enthalpy at 298.15 K (Hartree): -440.303337
Free energy at 298.15 K (Hartree): -440.348276
Heat capacity at 298.15 K (cal/mol K): 36.327
Atomization energy at 0 K (kcal/mol): -1893.406123533
Atomization energy at 298.15 K (kcal/mol): -1905.088458586
Atomization enthalpy at 298.15 K (kcal/mol): -1916.3497351
Atomization free energy at 298.15 K (kcal/mol): -1758.415759944