Molecule SMILES: ON=C1CNC1CC#C
Rotational constants A, B, C (GHz): 4.15048, 0.85139, 0.73012
Dipole moment mu (Debye): 1.2935
Isotropic polarizability alpha (Bohr^3): 79.37
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): -0.0038
HOMO-LUMO gap (Hartree): 0.2299
Electronic spatial extent r2 (Bohr^2): 1492.3015
Zero-point vibrational energy (Hartree): 0.133988
Internal energy at 0 K (Hartree): -417.900682
Internal energy at 298.15 K (Hartree): -417.891429
Enthalpy at 298.15 K (Hartree): -417.890485
Free energy at 298.15 K (Hartree): -417.935254
Heat capacity at 298.15 K (cal/mol K): 33.753
Atomization energy at 0 K (kcal/mol): -1622.465307585
Atomization energy at 298.15 K (kcal/mol): -1631.76812851
Atomization enthalpy at 298.15 K (kcal/mol): -1641.251044518
Atomization free energy at 298.15 K (kcal/mol): -1507.65939849