Molecule SMILES: N=C1CCC(CC#N)O1
Rotational constants A, B, C (GHz): 3.06978, 1.12293, 0.90073
Dipole moment mu (Debye): 4.9887
Isotropic polarizability alpha (Bohr^3): 73.84
HOMO energy (Hartree): -0.2712
LUMO energy (Hartree): 0.014
HOMO-LUMO gap (Hartree): 0.2852
Electronic spatial extent r2 (Bohr^2): 1271.4964
Zero-point vibrational energy (Hartree): 0.137304
Internal energy at 0 K (Hartree): -418.048908
Internal energy at 298.15 K (Hartree): -418.040624
Enthalpy at 298.15 K (Hartree): -418.03968
Free energy at 298.15 K (Hartree): -418.082707
Heat capacity at 298.15 K (cal/mol K): 30.233
Atomization energy at 0 K (kcal/mol): -1715.478456619
Atomization energy at 298.15 K (kcal/mol): -1725.389333765
Atomization enthalpy at 298.15 K (kcal/mol): -1734.872249773
Atomization free energy at 298.15 K (kcal/mol): -1600.1874830671