Molecule SMILES: CC1(NC1CC#N)C=O
Rotational constants A, B, C (GHz): 4.355, 0.79418, 0.75051
Dipole moment mu (Debye): 1.804
Isotropic polarizability alpha (Bohr^3): 75.92
HOMO energy (Hartree): -0.2714
LUMO energy (Hartree): -0.046
HOMO-LUMO gap (Hartree): 0.2254
Electronic spatial extent r2 (Bohr^2): 1486.3291
Zero-point vibrational energy (Hartree): 0.134123
Internal energy at 0 K (Hartree): -418.010992
Internal energy at 298.15 K (Hartree): -418.001571
Enthalpy at 298.15 K (Hartree): -418.000627
Free energy at 298.15 K (Hartree): -418.046076
Heat capacity at 298.15 K (cal/mol K): 33.075
Atomization energy at 0 K (kcal/mol): -1691.685825375
Atomization energy at 298.15 K (kcal/mol): -1700.8832247881
Atomization enthalpy at 298.15 K (kcal/mol): -1710.366140796
Atomization free energy at 298.15 K (kcal/mol): -1577.2012008881