Molecule SMILES: CC1(C)CC(=N)O1
Rotational constants A, B, C (GHz): 5.12285, 1.99541, 1.88873
Dipole moment mu (Debye): 3.0346
Isotropic polarizability alpha (Bohr^3): 62.19
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): 0.0325
HOMO-LUMO gap (Hartree): 0.2895
Electronic spatial extent r2 (Bohr^2): 753.875
Zero-point vibrational energy (Hartree): 0.13577
Internal energy at 0 K (Hartree): -325.793945
Internal energy at 298.15 K (Hartree): -325.786706
Enthalpy at 298.15 K (Hartree): -325.785761
Free energy at 298.15 K (Hartree): -325.824817
Heat capacity at 298.15 K (cal/mol K): 27.264
Atomization energy at 0 K (kcal/mol): -1511.7871526921
Atomization energy at 298.15 K (kcal/mol): -1521.46459649
Atomization enthalpy at 298.15 K (kcal/mol): -1530.355144002
Atomization free energy at 298.15 K (kcal/mol): -1406.5363231401