Molecule SMILES: C#CC1C2C3CC1CN23
Rotational constants A, B, C (GHz): 3.63448, 1.4397, 1.41627
Dipole moment mu (Debye): 1.25
Isotropic polarizability alpha (Bohr^3): 79.6
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): 0.0478
HOMO-LUMO gap (Hartree): 0.2861
Electronic spatial extent r2 (Bohr^2): 983.7638
Zero-point vibrational energy (Hartree): 0.150439
Internal energy at 0 K (Hartree): -364.774629
Internal energy at 298.15 K (Hartree): -364.767795
Enthalpy at 298.15 K (Hartree): -364.766851
Free energy at 298.15 K (Hartree): -364.805626
Heat capacity at 298.15 K (cal/mol K): 28.468
Atomization energy at 0 K (kcal/mol): -1828.6459397151
Atomization energy at 298.15 K (kcal/mol): -1840.3565126731
Atomization enthalpy at 298.15 K (kcal/mol): -1850.432424686
Atomization free energy at 298.15 K (kcal/mol): -1705.4753356501