Molecule SMILES: CC1(C)NC1C#CC=O
Rotational constants A, B, C (GHz): 4.45301, 0.66367, 0.6397
Dipole moment mu (Debye): 4.5584
Isotropic polarizability alpha (Bohr^3): 88.71
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): -0.0604
HOMO-LUMO gap (Hartree): 0.1976
Electronic spatial extent r2 (Bohr^2): 1769.5146
Zero-point vibrational energy (Hartree): 0.144766
Internal energy at 0 K (Hartree): -401.908807
Internal energy at 298.15 K (Hartree): -401.898812
Enthalpy at 298.15 K (Hartree): -401.897868
Free energy at 298.15 K (Hartree): -401.944646
Heat capacity at 298.15 K (cal/mol K): 35.028
Atomization energy at 0 K (kcal/mol): -1776.1679895541
Atomization energy at 298.15 K (kcal/mol): -1785.8943790541
Atomization enthalpy at 298.15 K (kcal/mol): -1795.970291067
Atomization free energy at 298.15 K (kcal/mol): -1655.779760395