Molecule SMILES: CCC1CC11CC(=N)O1
Rotational constants A, B, C (GHz): 4.73632, 0.83863, 0.79629
Dipole moment mu (Debye): 2.8989
Isotropic polarizability alpha (Bohr^3): 82.38
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.0294
HOMO-LUMO gap (Hartree): 0.2753
Electronic spatial extent r2 (Bohr^2): 1509.786
Zero-point vibrational energy (Hartree): 0.170017
Internal energy at 0 K (Hartree): -403.139491
Internal energy at 298.15 K (Hartree): -403.130477
Enthalpy at 298.15 K (Hartree): -403.129533
Free energy at 298.15 K (Hartree): -403.173543
Heat capacity at 298.15 K (cal/mol K): 33.971
Atomization energy at 0 K (kcal/mol): -1920.5816557961
Atomization energy at 298.15 K (kcal/mol): -1932.7007371131
Atomization enthalpy at 298.15 K (kcal/mol): -1943.962641136
Atomization free energy at 298.15 K (kcal/mol): -1785.7011062821