Molecule SMILES: CC12CC(N1)C2(O)C#C
Rotational constants A, B, C (GHz): 2.43517, 1.49789, 1.44453
Dipole moment mu (Debye): 2.6439
Isotropic polarizability alpha (Bohr^3): 78.46
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.0405
HOMO-LUMO gap (Hartree): 0.284
Electronic spatial extent r2 (Bohr^2): 1035.4093
Zero-point vibrational energy (Hartree): 0.146091
Internal energy at 0 K (Hartree): -401.848049
Internal energy at 298.15 K (Hartree): -401.839593
Enthalpy at 298.15 K (Hartree): -401.838648
Free energy at 298.15 K (Hartree): -401.880514
Heat capacity at 298.15 K (cal/mol K): 33.584
Atomization energy at 0 K (kcal/mol): -1738.041797732
Atomization energy at 298.15 K (kcal/mol): -1748.733923583
Atomization enthalpy at 298.15 K (kcal/mol): -1758.809208087
Atomization free energy at 298.15 K (kcal/mol): -1615.536353207