Molecule SMILES: CC#CC1(C)CC2NC12
Rotational constants A, B, C (GHz): 2.845, 1.07567, 0.91315
Dipole moment mu (Debye): 1.4026
Isotropic polarizability alpha (Bohr^3): 88.72
HOMO energy (Hartree): -0.2239
LUMO energy (Hartree): 0.0593
HOMO-LUMO gap (Hartree): 0.2832
Electronic spatial extent r2 (Bohr^2): 1385.1588
Zero-point vibrational energy (Hartree): 0.169545
Internal energy at 0 K (Hartree): -365.944793
Internal energy at 298.15 K (Hartree): -365.935207
Enthalpy at 298.15 K (Hartree): -365.934263
Free energy at 298.15 K (Hartree): -365.980667
Heat capacity at 298.15 K (cal/mol K): 35.144
Atomization energy at 0 K (kcal/mol): -1935.0827612771
Atomization energy at 298.15 K (kcal/mol): -1946.8435349551
Atomization enthalpy at 298.15 K (kcal/mol): -1958.105438978
Atomization free energy at 298.15 K (kcal/mol): -1801.6015568331