Molecule SMILES: N#CC12CN3C1C=CC23
Rotational constants A, B, C (GHz): 2.95644, 1.72925, 1.38277
Dipole moment mu (Debye): 2.3851
Isotropic polarizability alpha (Bohr^3): 73.65
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): -0.0364
HOMO-LUMO gap (Hartree): 0.2084
Electronic spatial extent r2 (Bohr^2): 930.3401
Zero-point vibrational energy (Hartree): 0.11467
Internal energy at 0 K (Hartree): -379.59896
Internal energy at 298.15 K (Hartree): -379.592448
Enthalpy at 298.15 K (Hartree): -379.591504
Free energy at 298.15 K (Hartree): -379.629824
Heat capacity at 298.15 K (cal/mol K): 26.155
Atomization energy at 0 K (kcal/mol): -1570.150509764
Atomization energy at 298.15 K (kcal/mol): -1579.396854879
Atomization enthalpy at 298.15 K (kcal/mol): -1587.693778877
Atomization free energy at 298.15 K (kcal/mol): -1466.644782741