Molecule SMILES: CCC1CCC(=N)O1
Rotational constants A, B, C (GHz): 3.47159, 1.55593, 1.21849
Dipole moment mu (Debye): 3.1998
Isotropic polarizability alpha (Bohr^3): 72.61
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): 0.0326
HOMO-LUMO gap (Hartree): 0.2852
Electronic spatial extent r2 (Bohr^2): 1048.1497
Zero-point vibrational energy (Hartree): 0.16665
Internal energy at 0 K (Hartree): -365.099369
Internal energy at 298.15 K (Hartree): -365.091311
Enthalpy at 298.15 K (Hartree): -365.090367
Free energy at 298.15 K (Hartree): -365.132125
Heat capacity at 298.15 K (cal/mol K): 30.012
Atomization energy at 0 K (kcal/mol): -1799.2527906461
Atomization energy at 298.15 K (kcal/mol): -1811.0825903141
Atomization enthalpy at 298.15 K (kcal/mol): -1821.752125841
Atomization free energy at 298.15 K (kcal/mol): -1672.6861078731