Molecule SMILES: CC#CC1NC2CC12O
Rotational constants A, B, C (GHz): 3.11085, 0.95904, 0.86773
Dipole moment mu (Debye): 1.1152
Isotropic polarizability alpha (Bohr^3): 81.63
HOMO energy (Hartree): -0.2151
LUMO energy (Hartree): 0.0397
HOMO-LUMO gap (Hartree): 0.2548
Electronic spatial extent r2 (Bohr^2): 1417.9683
Zero-point vibrational energy (Hartree): 0.145944
Internal energy at 0 K (Hartree): -401.865926
Internal energy at 298.15 K (Hartree): -401.856538
Enthalpy at 298.15 K (Hartree): -401.855594
Free energy at 298.15 K (Hartree): -401.90138
Heat capacity at 298.15 K (cal/mol K): 34.076
Atomization energy at 0 K (kcal/mol): -1749.259776125
Atomization energy at 298.15 K (kcal/mol): -1759.3670635881
Atomization enthalpy at 298.15 K (kcal/mol): -1769.442975601
Atomization free energy at 298.15 K (kcal/mol): -1628.6299560011