Molecule SMILES: CC1(C#C)C2NC(=O)C12
Rotational constants A, B, C (GHz): 3.87093, 1.13512, 1.08723
Dipole moment mu (Debye): 3.3013
Isotropic polarizability alpha (Bohr^3): 77.24
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): -0.0118
HOMO-LUMO gap (Hartree): 0.233
Electronic spatial extent r2 (Bohr^2): 1136.6384
Zero-point vibrational energy (Hartree): 0.122692
Internal energy at 0 K (Hartree): -400.70725
Internal energy at 298.15 K (Hartree): -400.698893
Enthalpy at 298.15 K (Hartree): -400.697949
Free energy at 298.15 K (Hartree): -400.739906
Heat capacity at 298.15 K (cal/mol K): 31.963
Atomization energy at 0 K (kcal/mol): -1650.031777955
Atomization energy at 298.15 K (kcal/mol): -1659.0089217091
Atomization enthalpy at 298.15 K (kcal/mol): -1667.898841712
Atomization free energy at 298.15 K (kcal/mol): -1541.0171494211