Molecule SMILES: O=C1NCC11OC1C#C
Rotational constants A, B, C (GHz): 2.90259, 1.37429, 1.07073
Dipole moment mu (Debye): 3.9066
Isotropic polarizability alpha (Bohr^3): 69.96
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): -0.0033
HOMO-LUMO gap (Hartree): 0.2506
Electronic spatial extent r2 (Bohr^2): 1095.7881
Zero-point vibrational energy (Hartree): 0.098877
Internal energy at 0 K (Hartree): -436.63549
Internal energy at 298.15 K (Hartree): -436.627176
Enthalpy at 298.15 K (Hartree): -436.626232
Free energy at 298.15 K (Hartree): -436.66877
Heat capacity at 298.15 K (cal/mol K): 30.065
Atomization energy at 0 K (kcal/mol): -1468.668499266
Atomization energy at 298.15 K (kcal/mol): -1475.8948929101
Atomization enthalpy at 298.15 K (kcal/mol): -1483.598820903
Atomization free energy at 298.15 K (kcal/mol): -1373.160374448