Molecule SMILES: CC1=NCC=CCCO1
Rotational constants A, B, C (GHz): 2.52146, 1.54435, 1.092
Dipole moment mu (Debye): 2.0169
Isotropic polarizability alpha (Bohr^3): 81.91
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): 0.0004
HOMO-LUMO gap (Hartree): 0.2341
Electronic spatial extent r2 (Bohr^2): 1161.4656
Zero-point vibrational energy (Hartree): 0.171833
Internal energy at 0 K (Hartree): -403.153721
Internal energy at 298.15 K (Hartree): -403.145169
Enthalpy at 298.15 K (Hartree): -403.144225
Free energy at 298.15 K (Hartree): -403.186596
Heat capacity at 298.15 K (cal/mol K): 32.937
Atomization energy at 0 K (kcal/mol): -1929.5111088661
Atomization energy at 298.15 K (kcal/mol): -1941.9200993411
Atomization enthalpy at 298.15 K (kcal/mol): -1953.182003364
Atomization free energy at 298.15 K (kcal/mol): -1793.891981259