Molecule SMILES: CC(=O)C1(C)COC=N1
Rotational constants A, B, C (GHz): 2.59457, 1.36639, 1.30411
Dipole moment mu (Debye): 1.4931
Isotropic polarizability alpha (Bohr^3): 72.2
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): -0.0186
HOMO-LUMO gap (Hartree): 0.2218
Electronic spatial extent r2 (Bohr^2): 1084.5587
Zero-point vibrational energy (Hartree): 0.146247
Internal energy at 0 K (Hartree): -439.124137
Internal energy at 298.15 K (Hartree): -439.115017
Enthalpy at 298.15 K (Hartree): -439.114073
Free energy at 298.15 K (Hartree): -439.158647
Heat capacity at 298.15 K (cal/mol K): 32.715
Atomization energy at 0 K (kcal/mol): -1774.6136497611
Atomization energy at 298.15 K (kcal/mol): -1784.8884821271
Atomization enthalpy at 298.15 K (kcal/mol): -1794.96439414
Atomization free energy at 298.15 K (kcal/mol): -1653.1354374691