Molecule SMILES: N=C1CN=CN1CC#C
Rotational constants A, B, C (GHz): 3.13018, 1.23515, 0.93325
Dipole moment mu (Debye): 0.7485
Isotropic polarizability alpha (Bohr^3): 77.81
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): -0.007
HOMO-LUMO gap (Hartree): 0.2197
Electronic spatial extent r2 (Bohr^2): 1216.5825
Zero-point vibrational energy (Hartree): 0.12467
Internal energy at 0 K (Hartree): -396.912891
Internal energy at 298.15 K (Hartree): -396.904477
Enthalpy at 298.15 K (Hartree): -396.903533
Free energy at 298.15 K (Hartree): -396.947245
Heat capacity at 298.15 K (cal/mol K): 30.538
Atomization energy at 0 K (kcal/mol): -1618.198246385
Atomization energy at 298.15 K (kcal/mol): -1627.138994617
Atomization enthalpy at 298.15 K (kcal/mol): -1636.02891462
Atomization free energy at 298.15 K (kcal/mol): -1509.888937967