Molecule SMILES: C1CC(C1)NC=O
Rotational constants A, B, C (GHz): 6.9546, 1.43751, 1.40762
Dipole moment mu (Debye): 3.6685
Isotropic polarizability alpha (Bohr^3): 62.99
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): 0.0311
HOMO-LUMO gap (Hartree): 0.2799
Electronic spatial extent r2 (Bohr^2): 898.4806
Zero-point vibrational energy (Hartree): 0.13786
Internal energy at 0 K (Hartree): -325.794522
Internal energy at 298.15 K (Hartree): -325.78744
Enthalpy at 298.15 K (Hartree): -325.786496
Free energy at 298.15 K (Hartree): -325.826354
Heat capacity at 298.15 K (cal/mol K): 25.411
Atomization energy at 0 K (kcal/mol): -1512.149225385
Atomization energy at 298.15 K (kcal/mol): -1521.925188096
Atomization enthalpy at 298.15 K (kcal/mol): -1530.816363117
Atomization free energy at 298.15 K (kcal/mol): -1407.500804473