Molecule SMILES: O=C1CNC(C1)C#N
Rotational constants A, B, C (GHz): 3.74517, 1.56912, 1.42586
Dipole moment mu (Debye): 3.168
Isotropic polarizability alpha (Bohr^3): 61.28
HOMO energy (Hartree): -0.2619
LUMO energy (Hartree): -0.0373
HOMO-LUMO gap (Hartree): 0.2246
Electronic spatial extent r2 (Bohr^2): 887.4442
Zero-point vibrational energy (Hartree): 0.108363
Internal energy at 0 K (Hartree): -378.749899
Internal energy at 298.15 K (Hartree): -378.742818
Enthalpy at 298.15 K (Hartree): -378.741873
Free energy at 298.15 K (Hartree): -378.781693
Heat capacity at 298.15 K (cal/mol K): 25.807
Atomization energy at 0 K (kcal/mol): -1432.0382889001
Atomization energy at 298.15 K (kcal/mol): -1440.0377736321
Atomization enthalpy at 298.15 K (kcal/mol): -1447.741701625
Atomization free energy at 298.15 K (kcal/mol): -1337.9872399801