Molecule SMILES: C#CC12C3CC1C1C3N21
Rotational constants A, B, C (GHz): 3.45544, 1.66098, 1.45755
Dipole moment mu (Debye): 2.0726
Isotropic polarizability alpha (Bohr^3): 78.8
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.0152
HOMO-LUMO gap (Hartree): 0.2492
Electronic spatial extent r2 (Bohr^2): 922.6104
Zero-point vibrational energy (Hartree): 0.125245
Internal energy at 0 K (Hartree): -363.493109
Internal energy at 298.15 K (Hartree): -363.486539
Enthalpy at 298.15 K (Hartree): -363.485595
Free energy at 298.15 K (Hartree): -363.52384
Heat capacity at 298.15 K (cal/mol K): 27.236
Atomization energy at 0 K (kcal/mol): -1652.3322259491
Atomization energy at 298.15 K (kcal/mol): -1662.4313557951
Atomization enthalpy at 298.15 K (kcal/mol): -1671.321275798
Atomization free energy at 298.15 K (kcal/mol): -1542.3656662621