Molecule SMILES: N#CCC1C2C3C1CN23
Rotational constants A, B, C (GHz): 4.6559, 1.07197, 0.9768
Dipole moment mu (Debye): 2.5096
Isotropic polarizability alpha (Bohr^3): 75.14
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): 0.0301
HOMO-LUMO gap (Hartree): 0.2827
Electronic spatial extent r2 (Bohr^2): 1190.5365
Zero-point vibrational energy (Hartree): 0.137684
Internal energy at 0 K (Hartree): -380.813264
Internal energy at 298.15 K (Hartree): -380.806006
Enthalpy at 298.15 K (Hartree): -380.805062
Free energy at 298.15 K (Hartree): -380.845438
Heat capacity at 298.15 K (cal/mol K): 27.994
Atomization energy at 0 K (kcal/mol): -1704.285578586
Atomization energy at 298.15 K (kcal/mol): -1714.8409074751
Atomization enthalpy at 298.15 K (kcal/mol): -1724.323823483
Atomization free energy at 298.15 K (kcal/mol): -1588.230926581