Molecule SMILES: CC1(C)C2CN2C1=O
Rotational constants A, B, C (GHz): 2.72417, 2.21999, 1.79201
Dipole moment mu (Debye): 3.7974
Isotropic polarizability alpha (Bohr^3): 67.72
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): -0.0095
HOMO-LUMO gap (Hartree): 0.2315
Electronic spatial extent r2 (Bohr^2): 835.8424
Zero-point vibrational energy (Hartree): 0.141157
Internal energy at 0 K (Hartree): -363.849634
Internal energy at 298.15 K (Hartree): -363.841778
Enthalpy at 298.15 K (Hartree): -363.840833
Free energy at 298.15 K (Hartree): -363.881321
Heat capacity at 298.15 K (cal/mol K): 29.574
Atomization energy at 0 K (kcal/mol): -1642.884450445
Atomization energy at 298.15 K (kcal/mol): -1653.063901443
Atomization enthalpy at 298.15 K (kcal/mol): -1662.546817451
Atomization free energy at 298.15 K (kcal/mol): -1529.0179223231