Molecule SMILES: CNC1(CC1C=O)C#N
Rotational constants A, B, C (GHz): 2.3675, 1.15042, 0.9222
Dipole moment mu (Debye): 4.4949
Isotropic polarizability alpha (Bohr^3): 75.88
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): -0.0537
HOMO-LUMO gap (Hartree): 0.1991
Electronic spatial extent r2 (Bohr^2): 1296.3498
Zero-point vibrational energy (Hartree): 0.133875
Internal energy at 0 K (Hartree): -417.99605
Internal energy at 298.15 K (Hartree): -417.986532
Enthalpy at 298.15 K (Hartree): -417.985588
Free energy at 298.15 K (Hartree): -418.031012
Heat capacity at 298.15 K (cal/mol K): 33.658
Atomization energy at 0 K (kcal/mol): -1682.3095858971
Atomization energy at 298.15 K (kcal/mol): -1691.4461169371
Atomization enthalpy at 298.15 K (kcal/mol): -1700.929032945
Atomization free energy at 298.15 K (kcal/mol): -1567.748405312