Molecule SMILES: CC1(CC#N)NCC1O
Rotational constants A, B, C (GHz): 3.26169, 1.08804, 0.98436
Dipole moment mu (Debye): 2.7502
Isotropic polarizability alpha (Bohr^3): 75.49
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.0214
HOMO-LUMO gap (Hartree): 0.2645
Electronic spatial extent r2 (Bohr^2): 1243.6768
Zero-point vibrational energy (Hartree): 0.158505
Internal energy at 0 K (Hartree): -419.198666
Internal energy at 298.15 K (Hartree): -419.189248
Enthalpy at 298.15 K (Hartree): -419.188304
Free energy at 298.15 K (Hartree): -419.23297
Heat capacity at 298.15 K (cal/mol K): 34.889
Atomization energy at 0 K (kcal/mol): -1809.110329527
Atomization energy at 298.15 K (kcal/mol): -1820.0867169551
Atomization enthalpy at 298.15 K (kcal/mol): -1830.7556249731
Atomization free energy at 298.15 K (kcal/mol): -1680.7652862481