Molecule SMILES: O=C1C2NC2CC1C#N
Rotational constants A, B, C (GHz): 2.31608, 1.69724, 1.30981
Dipole moment mu (Debye): 6.1918
Isotropic polarizability alpha (Bohr^3): 69.4
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): -0.0458
HOMO-LUMO gap (Hartree): 0.2101
Electronic spatial extent r2 (Bohr^2): 992.3542
Zero-point vibrational energy (Hartree): 0.114186
Internal energy at 0 K (Hartree): -416.817887
Internal energy at 298.15 K (Hartree): -416.810438
Enthalpy at 298.15 K (Hartree): -416.809493
Free energy at 298.15 K (Hartree): -416.850233
Heat capacity at 298.15 K (cal/mol K): 27.878
Atomization energy at 0 K (kcal/mol): -1570.853319844
Atomization energy at 298.15 K (kcal/mol): -1579.511061517
Atomization enthalpy at 298.15 K (kcal/mol): -1587.807358006
Atomization free energy at 298.15 K (kcal/mol): -1468.0215374871