Molecule SMILES: C#CCC1=NCCCO1
Rotational constants A, B, C (GHz): 4.03023, 1.01755, 0.84051
Dipole moment mu (Debye): 2.4953
Isotropic polarizability alpha (Bohr^3): 79
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): 0.0278
HOMO-LUMO gap (Hartree): 0.2714
Electronic spatial extent r2 (Bohr^2): 1358.478
Zero-point vibrational energy (Hartree): 0.147686
Internal energy at 0 K (Hartree): -401.933149
Internal energy at 298.15 K (Hartree): -401.924505
Enthalpy at 298.15 K (Hartree): -401.923561
Free energy at 298.15 K (Hartree): -401.96709
Heat capacity at 298.15 K (cal/mol K): 32.044
Atomization energy at 0 K (kcal/mol): -1791.4428136321
Atomization energy at 298.15 K (kcal/mol): -1802.0169677911
Atomization enthalpy at 298.15 K (kcal/mol): -1812.092879804
Atomization free energy at 298.15 K (kcal/mol): -1669.863572391