Molecule SMILES: CCCC(OC=N)C#C
Rotational constants A, B, C (GHz): 1.92787, 1.00304, 0.68723
Dipole moment mu (Debye): 3.1128
Isotropic polarizability alpha (Bohr^3): 84.73
HOMO energy (Hartree): -0.2654
LUMO energy (Hartree): 0.0171
HOMO-LUMO gap (Hartree): 0.2825
Electronic spatial extent r2 (Bohr^2): 1663.0327
Zero-point vibrational energy (Hartree): 0.167655
Internal energy at 0 K (Hartree): -403.114413
Internal energy at 298.15 K (Hartree): -403.103676
Enthalpy at 298.15 K (Hartree): -403.102732
Free energy at 298.15 K (Hartree): -403.151406
Heat capacity at 298.15 K (cal/mol K): 37.447
Atomization energy at 0 K (kcal/mol): -1904.8449850941
Atomization energy at 298.15 K (kcal/mol): -1915.882868404
Atomization enthalpy at 298.15 K (kcal/mol): -1927.144772427
Atomization free energy at 298.15 K (kcal/mol): -1771.809939549