Molecule SMILES: CCC1C(C)N1C=O
Rotational constants A, B, C (GHz): 2.76456, 1.57368, 1.21722
Dipole moment mu (Debye): 3.7416
Isotropic polarizability alpha (Bohr^3): 73.51
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0112
HOMO-LUMO gap (Hartree): 0.2555
Electronic spatial extent r2 (Bohr^2): 1075.9429
Zero-point vibrational energy (Hartree): 0.163894
Internal energy at 0 K (Hartree): -365.066362
Internal energy at 298.15 K (Hartree): -365.05723
Enthalpy at 298.15 K (Hartree): -365.056286
Free energy at 298.15 K (Hartree): -365.100184
Heat capacity at 298.15 K (cal/mol K): 32.347
Atomization energy at 0 K (kcal/mol): -1778.5406010831
Atomization energy at 298.15 K (kcal/mol): -1789.6964560851
Atomization enthalpy at 298.15 K (kcal/mol): -1800.365991612
Atomization free energy at 298.15 K (kcal/mol): -1652.6428429041