Molecule SMILES: N=C(C=O)N1CC1C#C
Rotational constants A, B, C (GHz): 2.91254, 1.25717, 1.03075
Dipole moment mu (Debye): 2.7708
Isotropic polarizability alpha (Bohr^3): 74.68
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): -0.0687
HOMO-LUMO gap (Hartree): 0.1865
Electronic spatial extent r2 (Bohr^2): 1148.916
Zero-point vibrational energy (Hartree): 0.110418
Internal energy at 0 K (Hartree): -416.747535
Internal energy at 298.15 K (Hartree): -416.738797
Enthalpy at 298.15 K (Hartree): -416.737853
Free energy at 298.15 K (Hartree): -416.781403
Heat capacity at 298.15 K (cal/mol K): 31.414
Atomization energy at 0 K (kcal/mol): -1526.706806676
Atomization energy at 298.15 K (kcal/mol): -1534.555689248
Atomization enthalpy at 298.15 K (kcal/mol): -1542.852613246
Atomization free energy at 298.15 K (kcal/mol): -1424.830093017