Molecule SMILES: N=C1CCC(CO1)C#N
Rotational constants A, B, C (GHz): 4.40964, 1.01007, 0.86284
Dipole moment mu (Debye): 1.4345
Isotropic polarizability alpha (Bohr^3): 74.84
HOMO energy (Hartree): -0.2754
LUMO energy (Hartree): 0.0008
HOMO-LUMO gap (Hartree): 0.2762
Electronic spatial extent r2 (Bohr^2): 1283.8305
Zero-point vibrational energy (Hartree): 0.138158
Internal energy at 0 K (Hartree): -418.042412
Internal energy at 298.15 K (Hartree): -418.034366
Enthalpy at 298.15 K (Hartree): -418.033421
Free energy at 298.15 K (Hartree): -418.075397
Heat capacity at 298.15 K (cal/mol K): 29.937
Atomization energy at 0 K (kcal/mol): -1711.4021581551
Atomization energy at 298.15 K (kcal/mol): -1721.462382443
Atomization enthalpy at 298.15 K (kcal/mol): -1730.944670942
Atomization free energy at 298.15 K (kcal/mol): -1595.600392277