Molecule SMILES: CC1NC1C(O)CC#C
Rotational constants A, B, C (GHz): 3.39045, 0.8335, 0.7798
Dipole moment mu (Debye): 2.6146
Isotropic polarizability alpha (Bohr^3): 81.95
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0506
HOMO-LUMO gap (Hartree): 0.2957
Electronic spatial extent r2 (Bohr^2): 1541.6575
Zero-point vibrational energy (Hartree): 0.168003
Internal energy at 0 K (Hartree): -403.08526
Internal energy at 298.15 K (Hartree): -403.074803
Enthalpy at 298.15 K (Hartree): -403.073859
Free energy at 298.15 K (Hartree): -403.121443
Heat capacity at 298.15 K (cal/mol K): 37.737
Atomization energy at 0 K (kcal/mol): -1886.551215217
Atomization energy at 298.15 K (kcal/mol): -1897.764801047
Atomization enthalpy at 298.15 K (kcal/mol): -1909.02670507
Atomization free energy at 298.15 K (kcal/mol): -1753.007887382